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

C183H266Cl2F5N23O8 — CID 158849445

About 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

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 (PubChem CID 158849445) has the molecular formula C183H266Cl2F5N23O8 and a molecular weight of 3082.19 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 158849445
• Molecular Formula: C183H266Cl2F5N23O8
• Molecular Weight: 3082.19 g/mol
• Exact Mass: 3079.04
• IUPAC Name: 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
• SMILES: CC(C)(C)c1cc[n+]([O-])cc1.CC(C)(C)c1ccc(F)c(F)c1.CC(C)(C)c1ccc(N)nc1.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)c1ccccc1.CC(C)(C)c1cccnc1.CC(C)(C)c1cccnc1Cl.CC(C)(C)c1ccoc1.CC(C)(C)c1cn[nH]c1.CC(C)(C)c1cn[nH]c1.CC(C)(C)c1cncnc1.CC(C)(C)c1cncnc1.CC(C)(C)c1cnn(Cc2ccccc2)c1.COc1ccc(C(C)(C)C)cc1Cl.Cn1cc(C(C)(C)C)cn1.Cn1cc(C(C)(C)C)cn1
• InChI: InChI=1S/C14H18N2.C14H21NO.C13H20N2O.C11H15ClO.C11H14O2.C10H12F3NO.C10H12F2.C10H14.C9H12ClN.C9H14N2.C9H13NO.C9H13N.2C8H14N2.2C8H12N2.C8H12O.2C7H12N2/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)9-7-5-4-6-8-9;1-9(2,3)7-5-4-6-11-8(7)10;1-9(2,3)7-4-5-8(10)11-6-7;1-9(2,3)8-4-6-10(11)7-5-8;1-9(2,3)8-5-4-6-10-7-8;2*1-8(2,3)7-5-9-10(4)6-7;2*1-8(2,3)7-4-9-6-10-5-7;1-8(2,3)7-4-5-9-6-7;2*1-7(2,3)6-4-8-9-5-6/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;4-8H,1-3H3;4-6H,1-3H3;4-6H,1-3H3,(H2,10,11);4-7H,1-3H3;4-7H,1-3H3;2*5-6H,1-4H3;2*4-6H,1-3H3;4-6H,1-3H3;2*4-5H,1-3H3,(H,8,9)
• InChIKey: IZGJCRYUMTWKIC-UHFFFAOYSA-N
• XLogP: 46.11
• TPSA: 354.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 28
• Rotatable Bonds: 6
• Heavy Atoms: 221
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3082.19
LogP ≤ 5	46.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC(C)(C)c1cc[n+]([O-])cc1.CC(C)(C)c1ccc(F)c(F)c1.CC(C)(C)c1ccc(N)nc1.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)c1ccccc1.CC(C)(C)c1cccnc1.CC(C)(C)c1cccnc1Cl.CC(C)(C)c1ccoc1.CC(C)(C)c1cn[nH]c1.CC(C)(C)c1cn[nH]c1.CC(C)(C)c1cncnc1.CC(C)(C)c1cncnc1.CC(C)(C)c1cnn(Cc2ccccc2)c1.COc1ccc(C(C)(C)C)cc1Cl.Cn1cc(C(C)(C)C)cn1.Cn1cc(C(C)(C)C)cn1.

What is the InChIKey of 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?

The InChIKey is IZGJCRYUMTWKIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2.C14H21NO.C13H20N2O.C11H15ClO.C11H14O2.C10H12F3NO.C10H12F2.C10H14.C9H12ClN.C9H14N2.C9H13NO.C9H13N.2C8H14N2.2C8H12N2.C8H12O.2C7H12N2/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)9-7-5-4-6-8-9;1-9(2,3)7-5-4-6-11-8(7)10;1-9(2,3)7-4-5-8(10)11-6-7;1-9(2,3)8-4-6-10(11)7-5-8;1-9(2,3)8-5-4-6-10-7-8;2*1-8(2,3)7-5-9-10(4)6-7;2*1-8(2,3)7-4-9-6-10-5-7;1-8(2,3)7-4-5-9-6-7;2*1-7(2,3)6-4-8-9-5-6/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;4-8H,1-3H3;4-6H,1-3H3;4-6H,1-3H3,(H2,10,11);4-7H,1-3H3;4-7H,1-3H3;2*5-6H,1-4H3;2*4-6H,1-3H3;4-6H,1-3H3;2*4-5H,1-3H3,(H,8,9).

What are the key properties of 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?

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 has a molecular weight of 3082.19 g/mol, XLogP of 46.11, 6 rotatable bonds, 3 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 158849445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).