1-benzyl-4-propan-2-ylpyrazole;1-cyclopropyl-4-propan-2-ylpyrazole;3,5-dimethyl-4-propan-2-yl-1,2-oxazole;ethane;4-ethylmorpholine;1-[(1-fluorocyclopentyl)methyl]-4-propan-2-ylpyrazole;methylcyclobutane;methylcyclopropane;1-(4-methylphenyl)-4-propan-2-ylpyrazole;5-methyl-1-phenyl-4-propan-2-ylpyrazole;tris(1-methyl-4-propan-2-ylpyrazole);bis(1-methyl-3-propan-2-ylpyrrole);2-[(4-propan-2-ylpyrazol-1-yl)methyl]pyridine;3-[(4-propan-2-ylpyrazol-1-yl)methyl]pyridine;hexakis(2-propan-2-ylthiophene);3-propan-2-ylthiophene;toluene

C202H301FN26O2S7 — CID 158059770

IUPAC1-benzyl-4-propan-2-ylpyrazole;1-cyclopropyl-4-propan-2-ylpyrazole;3,5-dimethyl-4-propan-2-yl-1,2-oxazole;ethane;4-ethylmorpholine;1-[(1-fluorocyclopentyl)methyl]-4-propan-2-ylpyrazole;methylcyclobutane;methylcyclopropane;1-(4-methylphenyl)-4-propan-2-ylpyrazole;5-methyl-1-phenyl-4-propan-2-ylpyrazole;tris(1-methyl-4-propan-2-ylpyrazole);bis(1-methyl-3-propan-2-ylpyrrole);2-[(4-propan-2-ylpyrazol-1-yl)methyl]pyridine;3-[(4-propan-2-ylpyrazol-1-yl)methyl]pyridine;hexakis(2-propan-2-ylthiophene);3-propan-2-ylthiophene;toluene
SMILESCC.CC(C)c1cccs1.CC(C)c1cccs1.CC(C)c1cccs1.CC(C)c1cccs1.CC(C)c1cccs1.CC(C)c1cccs1.CC(C)c1ccn(C)c1.CC(C)c1ccn(C)c1.CC(C)c1ccsc1.CC(C)c1cnn(C)c1.CC(C)c1cnn(C)c1.CC(C)c1cnn(C)c1.CC(C)c1cnn(C2CC2)c1.CC(C)c1cnn(CC2(F)CCCC2)c1.CC(C)c1cnn(Cc2ccccc2)c1.CC(C)c1cnn(Cc2ccccn2)c1.CC(C)c1cnn(Cc2cccnc2)c1.CC1CC1.CC1CCC1.CCN1CCOCC1.Cc1c(C(C)C)cnn1-c1ccccc1.Cc1ccc(-n2cc(C(C)C)cn2)cc1.Cc1ccccc1.Cc1noc(C)c1C(C)C
InChIInChI=1S/3C13H16N2.C12H19FN2.2C12H15N3.C9H14N2.C8H13NO.2C8H13N.3C7H12N2.7C7H10S.C7H8.C6H13NO.C5H10.C4H8.C2H6/c1-10(2)12-8-14-15(9-12)13-6-4-11(3)5-7-13;1-10(2)13-9-14-15(11(13)3)12-7-5-4-6-8-12;1-11(2)13-8-14-15(10-13)9-12-6-4-3-5-7-12;1-10(2)11-7-14-15(8-11)9-12(13)5-3-4-6-12;1-10(2)12-7-14-15(9-12)8-11-4-3-5-13-6-11;1-10(2)11-7-14-15(8-11)9-12-5-3-4-6-13-12;1-7(2)8-5-10-11(6-8)9-3-4-9;1-5(2)8-6(3)9-10-7(8)4;2*1-7(2)8-4-5-9(3)6-8;3*1-6(2)7-4-8-9(3)5-7;1-6(2)7-3-4-8-5-7;6*1-6(2)7-4-3-5-8-7;1-7-5-3-2-4-6-7;1-2-7-3-5-8-6-4-7;1-5-3-2-4-5;1-4-2-3-4;1-2/h2*4-10H,1-3H3;3-8,10-11H,9H2,1-2H3;7-8,10H,3-6,9H2,1-2H3;3-7,9-10H,8H2,1-2H3;3-8,10H,9H2,1-2H3;5-7,9H,3-4H2,1-2H3;5H,1-4H3;2*4-7H,1-3H3;3*4-6H,1-3H3;7*3-6H,1-2H3;2-6H,1H3;2-6H2,1H3;5H,2-4H2,1H3;4H,2-3H2,1H3;1-2H3
InChIKeyFKMOIFGOXDNXIH-UHFFFAOYSA-N
MW3369.28 g/mol
LogP58.22
Rot. Bonds32

About 1-benzyl-4-propan-2-ylpyrazole;1-cyclopropyl-4-propan-2-ylpyrazole;3,5-dimethyl-4-propan-2-yl-1,2-oxazole;ethane;4-ethylmorpholine;1-[(1-fluorocyclopentyl)methyl]-4-propan-2-ylpyrazole;methylcyclobutane;methylcyclopropane;1-(4-methylphenyl)-4-propan-2-ylpyrazole;5-methyl-1-phenyl-4-propan-2-ylpyrazole;tris(1-methyl-4-propan-2-ylpyrazole);bis(1-methyl-3-propan-2-ylpyrrole);2-[(4-propan-2-ylpyrazol-1-yl)methyl]pyridine;3-[(4-propan-2-ylpyrazol-1-yl)methyl]pyridine;hexakis(2-propan-2-ylthiophene);3-propan-2-ylthiophene;toluene

1-benzyl-4-propan-2-ylpyrazole;1-cyclopropyl-4-propan-2-ylpyrazole;3,5-dimethyl-4-propan-2-yl-1,2-oxazole;ethane;4-ethylmorpholine;1-[(1-fluorocyclopentyl)methyl]-4-propan-2-ylpyrazole;methylcyclobutane;methylcyclopropane;1-(4-methylphenyl)-4-propan-2-ylpyrazole;5-methyl-1-phenyl-4-propan-2-ylpyrazole;tris(1-methyl-4-propan-2-ylpyrazole);bis(1-methyl-3-propan-2-ylpyrrole);2-[(4-propan-2-ylpyrazol-1-yl)methyl]pyridine;3-[(4-propan-2-ylpyrazol-1-yl)methyl]pyridine;hexakis(2-propan-2-ylthiophene);3-propan-2-ylthiophene;toluene (PubChem CID 158059770) has the molecular formula C202H301FN26O2S7 and a molecular weight of 3369.28 g/mol. Its IUPAC name is 1-benzyl-4-propan-2-ylpyrazole;1-cyclopropyl-4-propan-2-ylpyrazole;3,5-dimethyl-4-propan-2-yl-1,2-oxazole;ethane;4-ethylmorpholine;1-[(1-fluorocyclopentyl)methyl]-4-propan-2-ylpyrazole;methylcyclobutane;methylcyclopropane;1-(4-methylphenyl)-4-propan-2-ylpyrazole;5-methyl-1-phenyl-4-propan-2-ylpyrazole;tris(1-methyl-4-propan-2-ylpyrazole);bis(1-methyl-3-propan-2-ylpyrrole);2-[(4-propan-2-ylpyrazol-1-yl)methyl]pyridine;3-[(4-propan-2-ylpyrazol-1-yl)methyl]pyridine;hexakis(2-propan-2-ylthiophene);3-propan-2-ylthiophene;toluene.

Molecular Properties

Compound Name1-benzyl-4-propan-2-ylpyrazole;1-cyclopropyl-4-propan-2-ylpyrazole;3,5-dimethyl-4-propan-2-yl-1,2-oxazole;ethane;4-ethylmorpholine;1-[(1-fluorocyclopentyl)methyl]-4-propan-2-ylpyrazole;methylcyclobutane;methylcyclopropane;1-(4-methylphenyl)-4-propan-2-ylpyrazole;5-methyl-1-phenyl-4-propan-2-ylpyrazole;tris(1-methyl-4-propan-2-ylpyrazole);bis(1-methyl-3-propan-2-ylpyrrole);2-[(4-propan-2-ylpyrazol-1-yl)methyl]pyridine;3-[(4-propan-2-ylpyrazol-1-yl)methyl]pyridine;hexakis(2-propan-2-ylthiophene);3-propan-2-ylthiophene;toluene
PubChem CID158059770
Molecular FormulaC202H301FN26O2S7
Molecular Weight3369.28 g/mol
Exact Mass3366.23
IUPAC Name1-benzyl-4-propan-2-ylpyrazole;1-cyclopropyl-4-propan-2-ylpyrazole;3,5-dimethyl-4-propan-2-yl-1,2-oxazole;ethane;4-ethylmorpholine;1-[(1-fluorocyclopentyl)methyl]-4-propan-2-ylpyrazole;methylcyclobutane;methylcyclopropane;1-(4-methylphenyl)-4-propan-2-ylpyrazole;5-methyl-1-phenyl-4-propan-2-ylpyrazole;tris(1-methyl-4-propan-2-ylpyrazole);bis(1-methyl-3-propan-2-ylpyrrole);2-[(4-propan-2-ylpyrazol-1-yl)methyl]pyridine;3-[(4-propan-2-ylpyrazol-1-yl)methyl]pyridine;hexakis(2-propan-2-ylthiophene);3-propan-2-ylthiophene;toluene
SMILESCC.CC(C)c1cccs1.CC(C)c1cccs1.CC(C)c1cccs1.CC(C)c1cccs1.CC(C)c1cccs1.CC(C)c1cccs1.CC(C)c1ccn(C)c1.CC(C)c1ccn(C)c1.CC(C)c1ccsc1.CC(C)c1cnn(C)c1.CC(C)c1cnn(C)c1.CC(C)c1cnn(C)c1.CC(C)c1cnn(C2CC2)c1.CC(C)c1cnn(CC2(F)CCCC2)c1.CC(C)c1cnn(Cc2ccccc2)c1.CC(C)c1cnn(Cc2ccccn2)c1.CC(C)c1cnn(Cc2cccnc2)c1.CC1CC1.CC1CCC1.CCN1CCOCC1.Cc1c(C(C)C)cnn1-c1ccccc1.Cc1ccc(-n2cc(C(C)C)cn2)cc1.Cc1ccccc1.Cc1noc(C)c1C(C)C
InChIInChI=1S/3C13H16N2.C12H19FN2.2C12H15N3.C9H14N2.C8H13NO.2C8H13N.3C7H12N2.7C7H10S.C7H8.C6H13NO.C5H10.C4H8.C2H6/c1-10(2)12-8-14-15(9-12)13-6-4-11(3)5-7-13;1-10(2)13-9-14-15(11(13)3)12-7-5-4-6-8-12;1-11(2)13-8-14-15(10-13)9-12-6-4-3-5-7-12;1-10(2)11-7-14-15(8-11)9-12(13)5-3-4-6-12;1-10(2)12-7-14-15(9-12)8-11-4-3-5-13-6-11;1-10(2)11-7-14-15(8-11)9-12-5-3-4-6-13-12;1-7(2)8-5-10-11(6-8)9-3-4-9;1-5(2)8-6(3)9-10-7(8)4;2*1-7(2)8-4-5-9(3)6-8;3*1-6(2)7-4-8-9(3)5-7;1-6(2)7-3-4-8-5-7;6*1-6(2)7-4-3-5-8-7;1-7-5-3-2-4-6-7;1-2-7-3-5-8-6-4-7;1-5-3-2-4-5;1-4-2-3-4;1-2/h2*4-10H,1-3H3;3-8,10-11H,9H2,1-2H3;7-8,10H,3-6,9H2,1-2H3;3-7,9-10H,8H2,1-2H3;3-8,10H,9H2,1-2H3;5-7,9H,3-4H2,1-2H3;5H,1-4H3;2*4-7H,1-3H3;3*4-6H,1-3H3;7*3-6H,1-2H3;2-6H,1H3;2-6H2,1H3;5H,2-4H2,1H3;4H,2-3H2,1H3;1-2H3
InChIKeyFKMOIFGOXDNXIH-UHFFFAOYSA-N
XLogP58.22
TPSA252.34 Ų
H-Bond Donors
H-Bond Acceptors35
Rotatable Bonds32
Heavy Atoms238
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003369.28
LogP ≤ 558.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1035

Analyze 1-benzyl-4-propan-2-ylpyrazole;1-cyclopropyl-4-propan-2-ylpyrazole;3,5-dimethyl-4-propan-2-yl-1,2-oxazole;ethane;4-ethylmorpholine;1-[(1-fluorocyclopentyl)methyl]-4-propan-2-ylpyrazole;methylcyclobutane;methylcyclopropane;1-(4-methylphenyl)-4-propan-2-ylpyrazole;5-methyl-1-phenyl-4-propan-2-ylpyrazole;tris(1-methyl-4-propan-2-ylpyrazole);bis(1-methyl-3-propan-2-ylpyrrole);2-[(4-propan-2-ylpyrazol-1-yl)methyl]pyridine;3-[(4-propan-2-ylpyrazol-1-yl)methyl]pyridine;hexakis(2-propan-2-ylthiophene);3-propan-2-ylthiophene;toluene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-propan-2-ylpyrazole;1-cyclopropyl-4-propan-2-ylpyrazole;3,5-dimethyl-4-propan-2-yl-1,2-oxazole;ethane;4-ethylmorpholine;1-[(1-fluorocyclopentyl)methyl]-4-propan-2-ylpyrazole;methylcyclobutane;methylcyclopropane;1-(4-methylphenyl)-4-propan-2-ylpyrazole;5-methyl-1-phenyl-4-propan-2-ylpyrazole;tris(1-methyl-4-propan-2-ylpyrazole);bis(1-methyl-3-propan-2-ylpyrrole);2-[(4-propan-2-ylpyrazol-1-yl)methyl]pyridine;3-[(4-propan-2-ylpyrazol-1-yl)methyl]pyridine;hexakis(2-propan-2-ylthiophene);3-propan-2-ylthiophene;toluene?
The IUPAC name of 1-benzyl-4-propan-2-ylpyrazole;1-cyclopropyl-4-propan-2-ylpyrazole;3,5-dimethyl-4-propan-2-yl-1,2-oxazole;ethane;4-ethylmorpholine;1-[(1-fluorocyclopentyl)methyl]-4-propan-2-ylpyrazole;methylcyclobutane;methylcyclopropane;1-(4-methylphenyl)-4-propan-2-ylpyrazole;5-methyl-1-phenyl-4-propan-2-ylpyrazole;tris(1-methyl-4-propan-2-ylpyrazole);bis(1-methyl-3-propan-2-ylpyrrole);2-[(4-propan-2-ylpyrazol-1-yl)methyl]pyridine;3-[(4-propan-2-ylpyrazol-1-yl)methyl]pyridine;hexakis(2-propan-2-ylthiophene);3-propan-2-ylthiophene;toluene (CID 158059770) is 1-benzyl-4-propan-2-ylpyrazole;1-cyclopropyl-4-propan-2-ylpyrazole;3,5-dimethyl-4-propan-2-yl-1,2-oxazole;ethane;4-ethylmorpholine;1-[(1-fluorocyclopentyl)methyl]-4-propan-2-ylpyrazole;methylcyclobutane;methylcyclopropane;1-(4-methylphenyl)-4-propan-2-ylpyrazole;5-methyl-1-phenyl-4-propan-2-ylpyrazole;tris(1-methyl-4-propan-2-ylpyrazole);bis(1-methyl-3-propan-2-ylpyrrole);2-[(4-propan-2-ylpyrazol-1-yl)methyl]pyridine;3-[(4-propan-2-ylpyrazol-1-yl)methyl]pyridine;hexakis(2-propan-2-ylthiophene);3-propan-2-ylthiophene;toluene.
What is the SMILES notation for 1-benzyl-4-propan-2-ylpyrazole;1-cyclopropyl-4-propan-2-ylpyrazole;3,5-dimethyl-4-propan-2-yl-1,2-oxazole;ethane;4-ethylmorpholine;1-[(1-fluorocyclopentyl)methyl]-4-propan-2-ylpyrazole;methylcyclobutane;methylcyclopropane;1-(4-methylphenyl)-4-propan-2-ylpyrazole;5-methyl-1-phenyl-4-propan-2-ylpyrazole;tris(1-methyl-4-propan-2-ylpyrazole);bis(1-methyl-3-propan-2-ylpyrrole);2-[(4-propan-2-ylpyrazol-1-yl)methyl]pyridine;3-[(4-propan-2-ylpyrazol-1-yl)methyl]pyridine;hexakis(2-propan-2-ylthiophene);3-propan-2-ylthiophene;toluene?
The canonical SMILES for 1-benzyl-4-propan-2-ylpyrazole;1-cyclopropyl-4-propan-2-ylpyrazole;3,5-dimethyl-4-propan-2-yl-1,2-oxazole;ethane;4-ethylmorpholine;1-[(1-fluorocyclopentyl)methyl]-4-propan-2-ylpyrazole;methylcyclobutane;methylcyclopropane;1-(4-methylphenyl)-4-propan-2-ylpyrazole;5-methyl-1-phenyl-4-propan-2-ylpyrazole;tris(1-methyl-4-propan-2-ylpyrazole);bis(1-methyl-3-propan-2-ylpyrrole);2-[(4-propan-2-ylpyrazol-1-yl)methyl]pyridine;3-[(4-propan-2-ylpyrazol-1-yl)methyl]pyridine;hexakis(2-propan-2-ylthiophene);3-propan-2-ylthiophene;toluene is CC.CC(C)c1cccs1.CC(C)c1cccs1.CC(C)c1cccs1.CC(C)c1cccs1.CC(C)c1cccs1.CC(C)c1cccs1.CC(C)c1ccn(C)c1.CC(C)c1ccn(C)c1.CC(C)c1ccsc1.CC(C)c1cnn(C)c1.CC(C)c1cnn(C)c1.CC(C)c1cnn(C)c1.CC(C)c1cnn(C2CC2)c1.CC(C)c1cnn(CC2(F)CCCC2)c1.CC(C)c1cnn(Cc2ccccc2)c1.CC(C)c1cnn(Cc2ccccn2)c1.CC(C)c1cnn(Cc2cccnc2)c1.CC1CC1.CC1CCC1.CCN1CCOCC1.Cc1c(C(C)C)cnn1-c1ccccc1.Cc1ccc(-n2cc(C(C)C)cn2)cc1.Cc1ccccc1.Cc1noc(C)c1C(C)C.
What is the InChIKey of 1-benzyl-4-propan-2-ylpyrazole;1-cyclopropyl-4-propan-2-ylpyrazole;3,5-dimethyl-4-propan-2-yl-1,2-oxazole;ethane;4-ethylmorpholine;1-[(1-fluorocyclopentyl)methyl]-4-propan-2-ylpyrazole;methylcyclobutane;methylcyclopropane;1-(4-methylphenyl)-4-propan-2-ylpyrazole;5-methyl-1-phenyl-4-propan-2-ylpyrazole;tris(1-methyl-4-propan-2-ylpyrazole);bis(1-methyl-3-propan-2-ylpyrrole);2-[(4-propan-2-ylpyrazol-1-yl)methyl]pyridine;3-[(4-propan-2-ylpyrazol-1-yl)methyl]pyridine;hexakis(2-propan-2-ylthiophene);3-propan-2-ylthiophene;toluene?
The InChIKey is FKMOIFGOXDNXIH-UHFFFAOYSA-N. The full InChI is InChI=1S/3C13H16N2.C12H19FN2.2C12H15N3.C9H14N2.C8H13NO.2C8H13N.3C7H12N2.7C7H10S.C7H8.C6H13NO.C5H10.C4H8.C2H6/c1-10(2)12-8-14-15(9-12)13-6-4-11(3)5-7-13;1-10(2)13-9-14-15(11(13)3)12-7-5-4-6-8-12;1-11(2)13-8-14-15(10-13)9-12-6-4-3-5-7-12;1-10(2)11-7-14-15(8-11)9-12(13)5-3-4-6-12;1-10(2)12-7-14-15(9-12)8-11-4-3-5-13-6-11;1-10(2)11-7-14-15(8-11)9-12-5-3-4-6-13-12;1-7(2)8-5-10-11(6-8)9-3-4-9;1-5(2)8-6(3)9-10-7(8)4;2*1-7(2)8-4-5-9(3)6-8;3*1-6(2)7-4-8-9(3)5-7;1-6(2)7-3-4-8-5-7;6*1-6(2)7-4-3-5-8-7;1-7-5-3-2-4-6-7;1-2-7-3-5-8-6-4-7;1-5-3-2-4-5;1-4-2-3-4;1-2/h2*4-10H,1-3H3;3-8,10-11H,9H2,1-2H3;7-8,10H,3-6,9H2,1-2H3;3-7,9-10H,8H2,1-2H3;3-8,10H,9H2,1-2H3;5-7,9H,3-4H2,1-2H3;5H,1-4H3;2*4-7H,1-3H3;3*4-6H,1-3H3;7*3-6H,1-2H3;2-6H,1H3;2-6H2,1H3;5H,2-4H2,1H3;4H,2-3H2,1H3;1-2H3.
What are the key properties of 1-benzyl-4-propan-2-ylpyrazole;1-cyclopropyl-4-propan-2-ylpyrazole;3,5-dimethyl-4-propan-2-yl-1,2-oxazole;ethane;4-ethylmorpholine;1-[(1-fluorocyclopentyl)methyl]-4-propan-2-ylpyrazole;methylcyclobutane;methylcyclopropane;1-(4-methylphenyl)-4-propan-2-ylpyrazole;5-methyl-1-phenyl-4-propan-2-ylpyrazole;tris(1-methyl-4-propan-2-ylpyrazole);bis(1-methyl-3-propan-2-ylpyrrole);2-[(4-propan-2-ylpyrazol-1-yl)methyl]pyridine;3-[(4-propan-2-ylpyrazol-1-yl)methyl]pyridine;hexakis(2-propan-2-ylthiophene);3-propan-2-ylthiophene;toluene?
1-benzyl-4-propan-2-ylpyrazole;1-cyclopropyl-4-propan-2-ylpyrazole;3,5-dimethyl-4-propan-2-yl-1,2-oxazole;ethane;4-ethylmorpholine;1-[(1-fluorocyclopentyl)methyl]-4-propan-2-ylpyrazole;methylcyclobutane;methylcyclopropane;1-(4-methylphenyl)-4-propan-2-ylpyrazole;5-methyl-1-phenyl-4-propan-2-ylpyrazole;tris(1-methyl-4-propan-2-ylpyrazole);bis(1-methyl-3-propan-2-ylpyrrole);2-[(4-propan-2-ylpyrazol-1-yl)methyl]pyridine;3-[(4-propan-2-ylpyrazol-1-yl)methyl]pyridine;hexakis(2-propan-2-ylthiophene);3-propan-2-ylthiophene;toluene has a molecular weight of 3369.28 g/mol, XLogP of 58.22, 32 rotatable bonds, 0 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-propan-2-ylpyrazole;1-cyclopropyl-4-propan-2-ylpyrazole;3,5-dimethyl-4-propan-2-yl-1,2-oxazole;ethane;4-ethylmorpholine;1-[(1-fluorocyclopentyl)methyl]-4-propan-2-ylpyrazole;methylcyclobutane;methylcyclopropane;1-(4-methylphenyl)-4-propan-2-ylpyrazole;5-methyl-1-phenyl-4-propan-2-ylpyrazole;tris(1-methyl-4-propan-2-ylpyrazole);bis(1-methyl-3-propan-2-ylpyrrole);2-[(4-propan-2-ylpyrazol-1-yl)methyl]pyridine;3-[(4-propan-2-ylpyrazol-1-yl)methyl]pyridine;hexakis(2-propan-2-ylthiophene);3-propan-2-ylthiophene;toluene is sourced from PubChem (CID 158059770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).