1-benzyl-4-tert-butylpyrazole;5-tert-butyl-1,3-benzodioxole;4-tert-butyl-2-chloro-1-methoxybenzene;2-tert-butylcyclopenta-1,3-diene;4-tert-butyl-1,2-difluorobenzene;4-tert-butyl-3,5-dimethyl-1,2-oxazole;4-tert-butyl-3,5-dimethyl-1H-pyrazole;1-tert-butylimidazole;5-tert-butyl-2-methoxypyridine;tris(4-tert-butyl-1-methylpyrazole);2-tert-butyl-3-methylthiophene;2-tert-butyl-4-methylthiophene;2-tert-butyl-5-methylthiophene;3-tert-butyl-2-methylthiophene;3-tert-butyl-4-methylthiophene;4-tert-butyl-2-methylthiophene;4-(4-tert-butylphenyl)morpholine;bis(4-tert-butyl-1H-pyrazole);3-tert-butylpyridine;4-tert-butylpyridine;4-(5-tert-butyl-2-pyridinyl)morpholine;5-tert-butylpyrimidine;3-tert-butyl-2H-pyrrole;4-tert-butyl-2H-pyrrole;3-tert-butylthiophene;5-tert-butyl-2-(trifluoromethoxy)pyridine

C269H410ClF5N28O8S7 — CID 163538599

IUPAC1-benzyl-4-tert-butylpyrazole;5-tert-butyl-1,3-benzodioxole;4-tert-butyl-2-chloro-1-methoxybenzene;2-tert-butylcyclopenta-1,3-diene;4-tert-butyl-1,2-difluorobenzene;4-tert-butyl-3,5-dimethyl-1,2-oxazole;4-tert-butyl-3,5-dimethyl-1H-pyrazole;1-tert-butylimidazole;5-tert-butyl-2-methoxypyridine;tris(4-tert-butyl-1-methylpyrazole);2-tert-butyl-3-methylthiophene;2-tert-butyl-4-methylthiophene;2-tert-butyl-5-methylthiophene;3-tert-butyl-2-methylthiophene;3-tert-butyl-4-methylthiophene;4-tert-butyl-2-methylthiophene;4-(4-tert-butylphenyl)morpholine;bis(4-tert-butyl-1H-pyrazole);3-tert-butylpyridine;4-tert-butylpyridine;4-(5-tert-butyl-2-pyridinyl)morpholine;5-tert-butylpyrimidine;3-tert-butyl-2H-pyrrole;4-tert-butyl-2H-pyrrole;3-tert-butylthiophene;5-tert-butyl-2-(trifluoromethoxy)pyridine
SMILESCC(C)(C)C1=CC=NC1.CC(C)(C)C1=CCC=C1.CC(C)(C)C1=CCN=C1.CC(C)(C)c1ccc(F)c(F)c1.CC(C)(C)c1ccc(N2CCOCC2)cc1.CC(C)(C)c1ccc(N2CCOCC2)nc1.CC(C)(C)c1ccc(OC(F)(F)F)nc1.CC(C)(C)c1ccc2c(c1)OCO2.CC(C)(C)c1cccnc1.CC(C)(C)c1ccncc1.CC(C)(C)c1ccsc1.CC(C)(C)c1cn[nH]c1.CC(C)(C)c1cn[nH]c1.CC(C)(C)c1cncnc1.CC(C)(C)c1cnn(Cc2ccccc2)c1.CC(C)(C)n1ccnc1.COc1ccc(C(C)(C)C)cc1Cl.COc1ccc(C(C)(C)C)cn1.Cc1cc(C(C)(C)C)cs1.Cc1ccc(C(C)(C)C)s1.Cc1ccsc1C(C)(C)C.Cc1csc(C(C)(C)C)c1.Cc1cscc1C(C)(C)C.Cc1n[nH]c(C)c1C(C)(C)C.Cc1noc(C)c1C(C)(C)C.Cc1sccc1C(C)(C)C.Cn1cc(C(C)(C)C)cn1.Cn1cc(C(C)(C)C)cn1.Cn1cc(C(C)(C)C)cn1
InChIInChI=1S/C14H18N2.C14H21NO.C13H20N2O.C11H15ClO.C11H14O2.C10H12F3NO.C10H12F2.C10H15NO.C9H16N2.C9H15NO.2C9H13N.6C9H14S.C9H14.3C8H14N2.C8H12N2.2C8H13N.C8H12S.3C7H12N2/c1-14(2,3)13-9-15-16(11-13)10-12-7-5-4-6-8-12;1-14(2,3)12-4-6-13(7-5-12)15-8-10-16-11-9-15;1-13(2,3)11-4-5-12(14-10-11)15-6-8-16-9-7-15;1-11(2,3)8-5-6-10(13-4)9(12)7-8;1-11(2,3)8-4-5-9-10(6-8)13-7-12-9;1-9(2,3)7-4-5-8(14-6-7)15-10(11,12)13;1-10(2,3)7-4-5-8(11)9(12)6-7;1-10(2,3)8-5-6-9(12-4)11-7-8;2*1-6-8(9(3,4)5)7(2)11-10-6;1-9(2,3)8-4-6-10-7-5-8;1-9(2,3)8-5-4-6-10-7-8;1-7-5-10-6-8(7)9(2,3)4;1-7-5-8(6-10-7)9(2,3)4;1-7-5-8(10-6-7)9(2,3)4;1-7-8(5-6-10-7)9(2,3)4;1-7-5-6-10-8(7)9(2,3)4;1-7-5-6-8(10-7)9(2,3)4;1-9(2,3)8-6-4-5-7-8;3*1-8(2,3)7-5-9-10(4)6-7;1-8(2,3)7-4-9-6-10-5-7;3*1-8(2,3)7-4-5-9-6-7;2*1-7(2,3)6-4-8-9-5-6;1-7(2,3)9-5-4-8-6-9/h4-9,11H,10H2,1-3H3;4-7H,8-11H2,1-3H3;4-5,10H,6-9H2,1-3H3;5-7H,1-4H3;4-6H,7H2,1-3H3;4-6H,1-3H3;4-6H,1-3H3;5-7H,1-4H3;1-5H3,(H,10,11);1-5H3;2*4-7H,1-3H3;6*5-6H,1-4H3;4,6-7H,5H2,1-3H3;3*5-6H,1-4H3;4-6H,1-3H3;4,6H,5H2,1-3H3;4-5H,6H2,1-3H3;4-6H,1-3H3;2*4-5H,1-3H3,(H,8,9);4-6H,1-3H3
InChIKeyDZDAQLKEFXBJMY-UHFFFAOYSA-N
MW4519.34 g/mol
LogP75.38
Rot. Bonds7

About 1-benzyl-4-tert-butylpyrazole;5-tert-butyl-1,3-benzodioxole;4-tert-butyl-2-chloro-1-methoxybenzene;2-tert-butylcyclopenta-1,3-diene;4-tert-butyl-1,2-difluorobenzene;4-tert-butyl-3,5-dimethyl-1,2-oxazole;4-tert-butyl-3,5-dimethyl-1H-pyrazole;1-tert-butylimidazole;5-tert-butyl-2-methoxypyridine;tris(4-tert-butyl-1-methylpyrazole);2-tert-butyl-3-methylthiophene;2-tert-butyl-4-methylthiophene;2-tert-butyl-5-methylthiophene;3-tert-butyl-2-methylthiophene;3-tert-butyl-4-methylthiophene;4-tert-butyl-2-methylthiophene;4-(4-tert-butylphenyl)morpholine;bis(4-tert-butyl-1H-pyrazole);3-tert-butylpyridine;4-tert-butylpyridine;4-(5-tert-butyl-2-pyridinyl)morpholine;5-tert-butylpyrimidine;3-tert-butyl-2H-pyrrole;4-tert-butyl-2H-pyrrole;3-tert-butylthiophene;5-tert-butyl-2-(trifluoromethoxy)pyridine

1-benzyl-4-tert-butylpyrazole;5-tert-butyl-1,3-benzodioxole;4-tert-butyl-2-chloro-1-methoxybenzene;2-tert-butylcyclopenta-1,3-diene;4-tert-butyl-1,2-difluorobenzene;4-tert-butyl-3,5-dimethyl-1,2-oxazole;4-tert-butyl-3,5-dimethyl-1H-pyrazole;1-tert-butylimidazole;5-tert-butyl-2-methoxypyridine;tris(4-tert-butyl-1-methylpyrazole);2-tert-butyl-3-methylthiophene;2-tert-butyl-4-methylthiophene;2-tert-butyl-5-methylthiophene;3-tert-butyl-2-methylthiophene;3-tert-butyl-4-methylthiophene;4-tert-butyl-2-methylthiophene;4-(4-tert-butylphenyl)morpholine;bis(4-tert-butyl-1H-pyrazole);3-tert-butylpyridine;4-tert-butylpyridine;4-(5-tert-butyl-2-pyridinyl)morpholine;5-tert-butylpyrimidine;3-tert-butyl-2H-pyrrole;4-tert-butyl-2H-pyrrole;3-tert-butylthiophene;5-tert-butyl-2-(trifluoromethoxy)pyridine (PubChem CID 163538599) has the molecular formula C269H410ClF5N28O8S7 and a molecular weight of 4519.34 g/mol. Its IUPAC name is 1-benzyl-4-tert-butylpyrazole;5-tert-butyl-1,3-benzodioxole;4-tert-butyl-2-chloro-1-methoxybenzene;2-tert-butylcyclopenta-1,3-diene;4-tert-butyl-1,2-difluorobenzene;4-tert-butyl-3,5-dimethyl-1,2-oxazole;4-tert-butyl-3,5-dimethyl-1H-pyrazole;1-tert-butylimidazole;5-tert-butyl-2-methoxypyridine;tris(4-tert-butyl-1-methylpyrazole);2-tert-butyl-3-methylthiophene;2-tert-butyl-4-methylthiophene;2-tert-butyl-5-methylthiophene;3-tert-butyl-2-methylthiophene;3-tert-butyl-4-methylthiophene;4-tert-butyl-2-methylthiophene;4-(4-tert-butylphenyl)morpholine;bis(4-tert-butyl-1H-pyrazole);3-tert-butylpyridine;4-tert-butylpyridine;4-(5-tert-butyl-2-pyridinyl)morpholine;5-tert-butylpyrimidine;3-tert-butyl-2H-pyrrole;4-tert-butyl-2H-pyrrole;3-tert-butylthiophene;5-tert-butyl-2-(trifluoromethoxy)pyridine.

Molecular Properties

Compound Name1-benzyl-4-tert-butylpyrazole;5-tert-butyl-1,3-benzodioxole;4-tert-butyl-2-chloro-1-methoxybenzene;2-tert-butylcyclopenta-1,3-diene;4-tert-butyl-1,2-difluorobenzene;4-tert-butyl-3,5-dimethyl-1,2-oxazole;4-tert-butyl-3,5-dimethyl-1H-pyrazole;1-tert-butylimidazole;5-tert-butyl-2-methoxypyridine;tris(4-tert-butyl-1-methylpyrazole);2-tert-butyl-3-methylthiophene;2-tert-butyl-4-methylthiophene;2-tert-butyl-5-methylthiophene;3-tert-butyl-2-methylthiophene;3-tert-butyl-4-methylthiophene;4-tert-butyl-2-methylthiophene;4-(4-tert-butylphenyl)morpholine;bis(4-tert-butyl-1H-pyrazole);3-tert-butylpyridine;4-tert-butylpyridine;4-(5-tert-butyl-2-pyridinyl)morpholine;5-tert-butylpyrimidine;3-tert-butyl-2H-pyrrole;4-tert-butyl-2H-pyrrole;3-tert-butylthiophene;5-tert-butyl-2-(trifluoromethoxy)pyridine
PubChem CID163538599
Molecular FormulaC269H410ClF5N28O8S7
Molecular Weight4519.34 g/mol
Exact Mass4515.02
IUPAC Name1-benzyl-4-tert-butylpyrazole;5-tert-butyl-1,3-benzodioxole;4-tert-butyl-2-chloro-1-methoxybenzene;2-tert-butylcyclopenta-1,3-diene;4-tert-butyl-1,2-difluorobenzene;4-tert-butyl-3,5-dimethyl-1,2-oxazole;4-tert-butyl-3,5-dimethyl-1H-pyrazole;1-tert-butylimidazole;5-tert-butyl-2-methoxypyridine;tris(4-tert-butyl-1-methylpyrazole);2-tert-butyl-3-methylthiophene;2-tert-butyl-4-methylthiophene;2-tert-butyl-5-methylthiophene;3-tert-butyl-2-methylthiophene;3-tert-butyl-4-methylthiophene;4-tert-butyl-2-methylthiophene;4-(4-tert-butylphenyl)morpholine;bis(4-tert-butyl-1H-pyrazole);3-tert-butylpyridine;4-tert-butylpyridine;4-(5-tert-butyl-2-pyridinyl)morpholine;5-tert-butylpyrimidine;3-tert-butyl-2H-pyrrole;4-tert-butyl-2H-pyrrole;3-tert-butylthiophene;5-tert-butyl-2-(trifluoromethoxy)pyridine
SMILESCC(C)(C)C1=CC=NC1.CC(C)(C)C1=CCC=C1.CC(C)(C)C1=CCN=C1.CC(C)(C)c1ccc(F)c(F)c1.CC(C)(C)c1ccc(N2CCOCC2)cc1.CC(C)(C)c1ccc(N2CCOCC2)nc1.CC(C)(C)c1ccc(OC(F)(F)F)nc1.CC(C)(C)c1ccc2c(c1)OCO2.CC(C)(C)c1cccnc1.CC(C)(C)c1ccncc1.CC(C)(C)c1ccsc1.CC(C)(C)c1cn[nH]c1.CC(C)(C)c1cn[nH]c1.CC(C)(C)c1cncnc1.CC(C)(C)c1cnn(Cc2ccccc2)c1.CC(C)(C)n1ccnc1.COc1ccc(C(C)(C)C)cc1Cl.COc1ccc(C(C)(C)C)cn1.Cc1cc(C(C)(C)C)cs1.Cc1ccc(C(C)(C)C)s1.Cc1ccsc1C(C)(C)C.Cc1csc(C(C)(C)C)c1.Cc1cscc1C(C)(C)C.Cc1n[nH]c(C)c1C(C)(C)C.Cc1noc(C)c1C(C)(C)C.Cc1sccc1C(C)(C)C.Cn1cc(C(C)(C)C)cn1.Cn1cc(C(C)(C)C)cn1.Cn1cc(C(C)(C)C)cn1
InChIInChI=1S/C14H18N2.C14H21NO.C13H20N2O.C11H15ClO.C11H14O2.C10H12F3NO.C10H12F2.C10H15NO.C9H16N2.C9H15NO.2C9H13N.6C9H14S.C9H14.3C8H14N2.C8H12N2.2C8H13N.C8H12S.3C7H12N2/c1-14(2,3)13-9-15-16(11-13)10-12-7-5-4-6-8-12;1-14(2,3)12-4-6-13(7-5-12)15-8-10-16-11-9-15;1-13(2,3)11-4-5-12(14-10-11)15-6-8-16-9-7-15;1-11(2,3)8-5-6-10(13-4)9(12)7-8;1-11(2,3)8-4-5-9-10(6-8)13-7-12-9;1-9(2,3)7-4-5-8(14-6-7)15-10(11,12)13;1-10(2,3)7-4-5-8(11)9(12)6-7;1-10(2,3)8-5-6-9(12-4)11-7-8;2*1-6-8(9(3,4)5)7(2)11-10-6;1-9(2,3)8-4-6-10-7-5-8;1-9(2,3)8-5-4-6-10-7-8;1-7-5-10-6-8(7)9(2,3)4;1-7-5-8(6-10-7)9(2,3)4;1-7-5-8(10-6-7)9(2,3)4;1-7-8(5-6-10-7)9(2,3)4;1-7-5-6-10-8(7)9(2,3)4;1-7-5-6-8(10-7)9(2,3)4;1-9(2,3)8-6-4-5-7-8;3*1-8(2,3)7-5-9-10(4)6-7;1-8(2,3)7-4-9-6-10-5-7;3*1-8(2,3)7-4-5-9-6-7;2*1-7(2,3)6-4-8-9-5-6;1-7(2,3)9-5-4-8-6-9/h4-9,11H,10H2,1-3H3;4-7H,8-11H2,1-3H3;4-5,10H,6-9H2,1-3H3;5-7H,1-4H3;4-6H,7H2,1-3H3;4-6H,1-3H3;4-6H,1-3H3;5-7H,1-4H3;1-5H3,(H,10,11);1-5H3;2*4-7H,1-3H3;6*5-6H,1-4H3;4,6-7H,5H2,1-3H3;3*5-6H,1-4H3;4-6H,1-3H3;4,6H,5H2,1-3H3;4-5H,6H2,1-3H3;4-6H,1-3H3;2*4-5H,1-3H3,(H,8,9);4-6H,1-3H3
InChIKeyDZDAQLKEFXBJMY-UHFFFAOYSA-N
XLogP75.38
TPSA387.21 Ų
H-Bond Donors3
H-Bond Acceptors40
Rotatable Bonds7
Heavy Atoms318
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004519.34
LogP ≤ 575.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1040

Analyze 1-benzyl-4-tert-butylpyrazole;5-tert-butyl-1,3-benzodioxole;4-tert-butyl-2-chloro-1-methoxybenzene;2-tert-butylcyclopenta-1,3-diene;4-tert-butyl-1,2-difluorobenzene;4-tert-butyl-3,5-dimethyl-1,2-oxazole;4-tert-butyl-3,5-dimethyl-1H-pyrazole;1-tert-butylimidazole;5-tert-butyl-2-methoxypyridine;tris(4-tert-butyl-1-methylpyrazole);2-tert-butyl-3-methylthiophene;2-tert-butyl-4-methylthiophene;2-tert-butyl-5-methylthiophene;3-tert-butyl-2-methylthiophene;3-tert-butyl-4-methylthiophene;4-tert-butyl-2-methylthiophene;4-(4-tert-butylphenyl)morpholine;bis(4-tert-butyl-1H-pyrazole);3-tert-butylpyridine;4-tert-butylpyridine;4-(5-tert-butyl-2-pyridinyl)morpholine;5-tert-butylpyrimidine;3-tert-butyl-2H-pyrrole;4-tert-butyl-2H-pyrrole;3-tert-butylthiophene;5-tert-butyl-2-(trifluoromethoxy)pyridine with MolForge

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Related Compounds

1-benzyl-4-tert-butylpyrazole;tert-butylbenzene;5-tert-butyl-1,3-benzodioxole;4-tert-butyl-2-chloro-1-methoxybenzene;3-tert-butyl-2-chloropyridine;4-tert-butyl-1,2-difluorobenzene;3-tert-butylfuran;bis(4-tert-butyl-1-methylpyrazole);4-tert-butyl-1-oxidopyridin-1-ium;4-(4-tert-butylphenyl)morpholine;bis(4-tert-butyl-1H-pyrazole);5-tert-butylpyridin-2-amine;3-tert-butylpyridine;4-(5-tert-butyl-2-pyridinyl)morpholine;bis(5-tert-butylpyrimidine);5-tert-butyl-2-(trifluoromethoxy)pyridine
CID 158849445
1-benzyl-4-tert-butylpyrazole;tert-butylbenzene;5-tert-butyl-1,3-benzodioxole;4-tert-butyl-2-chloro-1-methoxybenzene;3-tert-butyl-2-chloropyridine;4-tert-butyl-1,2-difluorobenzene;3-tert-butylfuran;bis(4-tert-butyl-1-methylpyrazole);4-tert-butyl-1-oxidopyridin-1-ium;4-(4-tert-butylphenyl)morpholine;bis(4-tert-butyl-1H-pyrazole);5-tert-butylpyridin-2-amine;3-tert-butylpyridine;4-(5-tert-butyl-2-pyridinyl)morpholine;5-tert-butylpyrimidine;5-tert-butyl-2-(trifluoromethoxy)pyridine
CID 161683988
1-benzyl-4-tert-butylpyrazole;tert-butylbenzene;5-tert-butyl-1,3-benzodioxole;4-tert-butyl-2-chloro-1-methoxybenzene;4-tert-butyl-1,2-difluorobenzene;3-tert-butylfuran;bis(4-tert-butyl-1-methylpyrazole);4-(4-tert-butylphenyl)morpholine;(4-tert-butylphenyl)-oxidoazanium;bis(4-tert-butyl-1H-pyrazole);5-tert-butylpyridin-2-amine;3-tert-butylpyridine;4-(5-tert-butyl-2-pyridinyl)morpholine;5-tert-butyl-2-(trifluoromethoxy)pyridine
CID 163427508
1-benzyl-4-tert-butylpyrazole;bis(tert-butylbenzene);5-tert-butyl-1,3-benzodioxole;4-tert-butyl-2-chloro-1-methoxybenzene;3-tert-butyl-2-chloropyridine;bis(2-tert-butylcyclopenta-1,3-diene);5-tert-butyl-2-(1,1-difluoroethoxy)pyridine;4-tert-butyl-2-fluoro-1-methylbenzene;bis(4-tert-butyl-1-methylpyrazole);5-tert-butyl-2-methylpyridine;4-tert-butyl-1-methylpyridin-1-ium;2-tert-butyl-5-methylthiophene;4-(4-tert-butylphenyl)morpholine;4-tert-butyl-1H-pyrazole;3-tert-butylpyridine;4-(5-tert-butyl-2-pyridinyl)morpholine;bis(5-tert-butylpyrimidine);4-tert-butyl-2H-pyrrole
CID 163685847

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-tert-butylpyrazole;5-tert-butyl-1,3-benzodioxole;4-tert-butyl-2-chloro-1-methoxybenzene;2-tert-butylcyclopenta-1,3-diene;4-tert-butyl-1,2-difluorobenzene;4-tert-butyl-3,5-dimethyl-1,2-oxazole;4-tert-butyl-3,5-dimethyl-1H-pyrazole;1-tert-butylimidazole;5-tert-butyl-2-methoxypyridine;tris(4-tert-butyl-1-methylpyrazole);2-tert-butyl-3-methylthiophene;2-tert-butyl-4-methylthiophene;2-tert-butyl-5-methylthiophene;3-tert-butyl-2-methylthiophene;3-tert-butyl-4-methylthiophene;4-tert-butyl-2-methylthiophene;4-(4-tert-butylphenyl)morpholine;bis(4-tert-butyl-1H-pyrazole);3-tert-butylpyridine;4-tert-butylpyridine;4-(5-tert-butyl-2-pyridinyl)morpholine;5-tert-butylpyrimidine;3-tert-butyl-2H-pyrrole;4-tert-butyl-2H-pyrrole;3-tert-butylthiophene;5-tert-butyl-2-(trifluoromethoxy)pyridine?
The IUPAC name of 1-benzyl-4-tert-butylpyrazole;5-tert-butyl-1,3-benzodioxole;4-tert-butyl-2-chloro-1-methoxybenzene;2-tert-butylcyclopenta-1,3-diene;4-tert-butyl-1,2-difluorobenzene;4-tert-butyl-3,5-dimethyl-1,2-oxazole;4-tert-butyl-3,5-dimethyl-1H-pyrazole;1-tert-butylimidazole;5-tert-butyl-2-methoxypyridine;tris(4-tert-butyl-1-methylpyrazole);2-tert-butyl-3-methylthiophene;2-tert-butyl-4-methylthiophene;2-tert-butyl-5-methylthiophene;3-tert-butyl-2-methylthiophene;3-tert-butyl-4-methylthiophene;4-tert-butyl-2-methylthiophene;4-(4-tert-butylphenyl)morpholine;bis(4-tert-butyl-1H-pyrazole);3-tert-butylpyridine;4-tert-butylpyridine;4-(5-tert-butyl-2-pyridinyl)morpholine;5-tert-butylpyrimidine;3-tert-butyl-2H-pyrrole;4-tert-butyl-2H-pyrrole;3-tert-butylthiophene;5-tert-butyl-2-(trifluoromethoxy)pyridine (CID 163538599) is 1-benzyl-4-tert-butylpyrazole;5-tert-butyl-1,3-benzodioxole;4-tert-butyl-2-chloro-1-methoxybenzene;2-tert-butylcyclopenta-1,3-diene;4-tert-butyl-1,2-difluorobenzene;4-tert-butyl-3,5-dimethyl-1,2-oxazole;4-tert-butyl-3,5-dimethyl-1H-pyrazole;1-tert-butylimidazole;5-tert-butyl-2-methoxypyridine;tris(4-tert-butyl-1-methylpyrazole);2-tert-butyl-3-methylthiophene;2-tert-butyl-4-methylthiophene;2-tert-butyl-5-methylthiophene;3-tert-butyl-2-methylthiophene;3-tert-butyl-4-methylthiophene;4-tert-butyl-2-methylthiophene;4-(4-tert-butylphenyl)morpholine;bis(4-tert-butyl-1H-pyrazole);3-tert-butylpyridine;4-tert-butylpyridine;4-(5-tert-butyl-2-pyridinyl)morpholine;5-tert-butylpyrimidine;3-tert-butyl-2H-pyrrole;4-tert-butyl-2H-pyrrole;3-tert-butylthiophene;5-tert-butyl-2-(trifluoromethoxy)pyridine.
What is the SMILES notation for 1-benzyl-4-tert-butylpyrazole;5-tert-butyl-1,3-benzodioxole;4-tert-butyl-2-chloro-1-methoxybenzene;2-tert-butylcyclopenta-1,3-diene;4-tert-butyl-1,2-difluorobenzene;4-tert-butyl-3,5-dimethyl-1,2-oxazole;4-tert-butyl-3,5-dimethyl-1H-pyrazole;1-tert-butylimidazole;5-tert-butyl-2-methoxypyridine;tris(4-tert-butyl-1-methylpyrazole);2-tert-butyl-3-methylthiophene;2-tert-butyl-4-methylthiophene;2-tert-butyl-5-methylthiophene;3-tert-butyl-2-methylthiophene;3-tert-butyl-4-methylthiophene;4-tert-butyl-2-methylthiophene;4-(4-tert-butylphenyl)morpholine;bis(4-tert-butyl-1H-pyrazole);3-tert-butylpyridine;4-tert-butylpyridine;4-(5-tert-butyl-2-pyridinyl)morpholine;5-tert-butylpyrimidine;3-tert-butyl-2H-pyrrole;4-tert-butyl-2H-pyrrole;3-tert-butylthiophene;5-tert-butyl-2-(trifluoromethoxy)pyridine?
The canonical SMILES for 1-benzyl-4-tert-butylpyrazole;5-tert-butyl-1,3-benzodioxole;4-tert-butyl-2-chloro-1-methoxybenzene;2-tert-butylcyclopenta-1,3-diene;4-tert-butyl-1,2-difluorobenzene;4-tert-butyl-3,5-dimethyl-1,2-oxazole;4-tert-butyl-3,5-dimethyl-1H-pyrazole;1-tert-butylimidazole;5-tert-butyl-2-methoxypyridine;tris(4-tert-butyl-1-methylpyrazole);2-tert-butyl-3-methylthiophene;2-tert-butyl-4-methylthiophene;2-tert-butyl-5-methylthiophene;3-tert-butyl-2-methylthiophene;3-tert-butyl-4-methylthiophene;4-tert-butyl-2-methylthiophene;4-(4-tert-butylphenyl)morpholine;bis(4-tert-butyl-1H-pyrazole);3-tert-butylpyridine;4-tert-butylpyridine;4-(5-tert-butyl-2-pyridinyl)morpholine;5-tert-butylpyrimidine;3-tert-butyl-2H-pyrrole;4-tert-butyl-2H-pyrrole;3-tert-butylthiophene;5-tert-butyl-2-(trifluoromethoxy)pyridine is CC(C)(C)C1=CC=NC1.CC(C)(C)C1=CCC=C1.CC(C)(C)C1=CCN=C1.CC(C)(C)c1ccc(F)c(F)c1.CC(C)(C)c1ccc(N2CCOCC2)cc1.CC(C)(C)c1ccc(N2CCOCC2)nc1.CC(C)(C)c1ccc(OC(F)(F)F)nc1.CC(C)(C)c1ccc2c(c1)OCO2.CC(C)(C)c1cccnc1.CC(C)(C)c1ccncc1.CC(C)(C)c1ccsc1.CC(C)(C)c1cn[nH]c1.CC(C)(C)c1cn[nH]c1.CC(C)(C)c1cncnc1.CC(C)(C)c1cnn(Cc2ccccc2)c1.CC(C)(C)n1ccnc1.COc1ccc(C(C)(C)C)cc1Cl.COc1ccc(C(C)(C)C)cn1.Cc1cc(C(C)(C)C)cs1.Cc1ccc(C(C)(C)C)s1.Cc1ccsc1C(C)(C)C.Cc1csc(C(C)(C)C)c1.Cc1cscc1C(C)(C)C.Cc1n[nH]c(C)c1C(C)(C)C.Cc1noc(C)c1C(C)(C)C.Cc1sccc1C(C)(C)C.Cn1cc(C(C)(C)C)cn1.Cn1cc(C(C)(C)C)cn1.Cn1cc(C(C)(C)C)cn1.
What is the InChIKey of 1-benzyl-4-tert-butylpyrazole;5-tert-butyl-1,3-benzodioxole;4-tert-butyl-2-chloro-1-methoxybenzene;2-tert-butylcyclopenta-1,3-diene;4-tert-butyl-1,2-difluorobenzene;4-tert-butyl-3,5-dimethyl-1,2-oxazole;4-tert-butyl-3,5-dimethyl-1H-pyrazole;1-tert-butylimidazole;5-tert-butyl-2-methoxypyridine;tris(4-tert-butyl-1-methylpyrazole);2-tert-butyl-3-methylthiophene;2-tert-butyl-4-methylthiophene;2-tert-butyl-5-methylthiophene;3-tert-butyl-2-methylthiophene;3-tert-butyl-4-methylthiophene;4-tert-butyl-2-methylthiophene;4-(4-tert-butylphenyl)morpholine;bis(4-tert-butyl-1H-pyrazole);3-tert-butylpyridine;4-tert-butylpyridine;4-(5-tert-butyl-2-pyridinyl)morpholine;5-tert-butylpyrimidine;3-tert-butyl-2H-pyrrole;4-tert-butyl-2H-pyrrole;3-tert-butylthiophene;5-tert-butyl-2-(trifluoromethoxy)pyridine?
The InChIKey is DZDAQLKEFXBJMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2.C14H21NO.C13H20N2O.C11H15ClO.C11H14O2.C10H12F3NO.C10H12F2.C10H15NO.C9H16N2.C9H15NO.2C9H13N.6C9H14S.C9H14.3C8H14N2.C8H12N2.2C8H13N.C8H12S.3C7H12N2/c1-14(2,3)13-9-15-16(11-13)10-12-7-5-4-6-8-12;1-14(2,3)12-4-6-13(7-5-12)15-8-10-16-11-9-15;1-13(2,3)11-4-5-12(14-10-11)15-6-8-16-9-7-15;1-11(2,3)8-5-6-10(13-4)9(12)7-8;1-11(2,3)8-4-5-9-10(6-8)13-7-12-9;1-9(2,3)7-4-5-8(14-6-7)15-10(11,12)13;1-10(2,3)7-4-5-8(11)9(12)6-7;1-10(2,3)8-5-6-9(12-4)11-7-8;2*1-6-8(9(3,4)5)7(2)11-10-6;1-9(2,3)8-4-6-10-7-5-8;1-9(2,3)8-5-4-6-10-7-8;1-7-5-10-6-8(7)9(2,3)4;1-7-5-8(6-10-7)9(2,3)4;1-7-5-8(10-6-7)9(2,3)4;1-7-8(5-6-10-7)9(2,3)4;1-7-5-6-10-8(7)9(2,3)4;1-7-5-6-8(10-7)9(2,3)4;1-9(2,3)8-6-4-5-7-8;3*1-8(2,3)7-5-9-10(4)6-7;1-8(2,3)7-4-9-6-10-5-7;3*1-8(2,3)7-4-5-9-6-7;2*1-7(2,3)6-4-8-9-5-6;1-7(2,3)9-5-4-8-6-9/h4-9,11H,10H2,1-3H3;4-7H,8-11H2,1-3H3;4-5,10H,6-9H2,1-3H3;5-7H,1-4H3;4-6H,7H2,1-3H3;4-6H,1-3H3;4-6H,1-3H3;5-7H,1-4H3;1-5H3,(H,10,11);1-5H3;2*4-7H,1-3H3;6*5-6H,1-4H3;4,6-7H,5H2,1-3H3;3*5-6H,1-4H3;4-6H,1-3H3;4,6H,5H2,1-3H3;4-5H,6H2,1-3H3;4-6H,1-3H3;2*4-5H,1-3H3,(H,8,9);4-6H,1-3H3.
What are the key properties of 1-benzyl-4-tert-butylpyrazole;5-tert-butyl-1,3-benzodioxole;4-tert-butyl-2-chloro-1-methoxybenzene;2-tert-butylcyclopenta-1,3-diene;4-tert-butyl-1,2-difluorobenzene;4-tert-butyl-3,5-dimethyl-1,2-oxazole;4-tert-butyl-3,5-dimethyl-1H-pyrazole;1-tert-butylimidazole;5-tert-butyl-2-methoxypyridine;tris(4-tert-butyl-1-methylpyrazole);2-tert-butyl-3-methylthiophene;2-tert-butyl-4-methylthiophene;2-tert-butyl-5-methylthiophene;3-tert-butyl-2-methylthiophene;3-tert-butyl-4-methylthiophene;4-tert-butyl-2-methylthiophene;4-(4-tert-butylphenyl)morpholine;bis(4-tert-butyl-1H-pyrazole);3-tert-butylpyridine;4-tert-butylpyridine;4-(5-tert-butyl-2-pyridinyl)morpholine;5-tert-butylpyrimidine;3-tert-butyl-2H-pyrrole;4-tert-butyl-2H-pyrrole;3-tert-butylthiophene;5-tert-butyl-2-(trifluoromethoxy)pyridine?
1-benzyl-4-tert-butylpyrazole;5-tert-butyl-1,3-benzodioxole;4-tert-butyl-2-chloro-1-methoxybenzene;2-tert-butylcyclopenta-1,3-diene;4-tert-butyl-1,2-difluorobenzene;4-tert-butyl-3,5-dimethyl-1,2-oxazole;4-tert-butyl-3,5-dimethyl-1H-pyrazole;1-tert-butylimidazole;5-tert-butyl-2-methoxypyridine;tris(4-tert-butyl-1-methylpyrazole);2-tert-butyl-3-methylthiophene;2-tert-butyl-4-methylthiophene;2-tert-butyl-5-methylthiophene;3-tert-butyl-2-methylthiophene;3-tert-butyl-4-methylthiophene;4-tert-butyl-2-methylthiophene;4-(4-tert-butylphenyl)morpholine;bis(4-tert-butyl-1H-pyrazole);3-tert-butylpyridine;4-tert-butylpyridine;4-(5-tert-butyl-2-pyridinyl)morpholine;5-tert-butylpyrimidine;3-tert-butyl-2H-pyrrole;4-tert-butyl-2H-pyrrole;3-tert-butylthiophene;5-tert-butyl-2-(trifluoromethoxy)pyridine has a molecular weight of 4519.34 g/mol, XLogP of 75.38, 7 rotatable bonds, 3 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-tert-butylpyrazole;5-tert-butyl-1,3-benzodioxole;4-tert-butyl-2-chloro-1-methoxybenzene;2-tert-butylcyclopenta-1,3-diene;4-tert-butyl-1,2-difluorobenzene;4-tert-butyl-3,5-dimethyl-1,2-oxazole;4-tert-butyl-3,5-dimethyl-1H-pyrazole;1-tert-butylimidazole;5-tert-butyl-2-methoxypyridine;tris(4-tert-butyl-1-methylpyrazole);2-tert-butyl-3-methylthiophene;2-tert-butyl-4-methylthiophene;2-tert-butyl-5-methylthiophene;3-tert-butyl-2-methylthiophene;3-tert-butyl-4-methylthiophene;4-tert-butyl-2-methylthiophene;4-(4-tert-butylphenyl)morpholine;bis(4-tert-butyl-1H-pyrazole);3-tert-butylpyridine;4-tert-butylpyridine;4-(5-tert-butyl-2-pyridinyl)morpholine;5-tert-butylpyrimidine;3-tert-butyl-2H-pyrrole;4-tert-butyl-2H-pyrrole;3-tert-butylthiophene;5-tert-butyl-2-(trifluoromethoxy)pyridine is sourced from PubChem (CID 163538599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).