3-(1,3-benzodioxol-5-yl)-5-tert-butyl-1H-pyrazole;1-(4-tert-butylphenyl)-3-phenylpropan-2-one;[3-[2-(3-tert-butyl-1H-pyrazol-5-yl)ethyl]-5-methoxyphenyl]methanol;6-(5-tert-butyl-1H-pyrazol-3-yl)quinoxaline;5-tert-butylquinoline

C78H93N9O5 — CID 158197836

About 3-(1,3-benzodioxol-5-yl)-5-tert-butyl-1H-pyrazole;1-(4-tert-butylphenyl)-3-phenylpropan-2-one;[3-[2-(3-tert-butyl-1H-pyrazol-5-yl)ethyl]-5-methoxyphenyl]methanol;6-(5-tert-butyl-1H-pyrazol-3-yl)quinoxaline;5-tert-butylquinoline

3-(1,3-benzodioxol-5-yl)-5-tert-butyl-1H-pyrazole;1-(4-tert-butylphenyl)-3-phenylpropan-2-one;[3-[2-(3-tert-butyl-1H-pyrazol-5-yl)ethyl]-5-methoxyphenyl]methanol;6-(5-tert-butyl-1H-pyrazol-3-yl)quinoxaline;5-tert-butylquinoline (PubChem CID 158197836) has the molecular formula C78H93N9O5 and a molecular weight of 1236.66 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-5-tert-butyl-1H-pyrazole;1-(4-tert-butylphenyl)-3-phenylpropan-2-one;[3-[2-(3-tert-butyl-1H-pyrazol-5-yl)ethyl]-5-methoxyphenyl]methanol;6-(5-tert-butyl-1H-pyrazol-3-yl)quinoxaline;5-tert-butylquinoline.

Molecular Properties

• Compound Name: 3-(1,3-benzodioxol-5-yl)-5-tert-butyl-1H-pyrazole;1-(4-tert-butylphenyl)-3-phenylpropan-2-one;[3-[2-(3-tert-butyl-1H-pyrazol-5-yl)ethyl]-5-methoxyphenyl]methanol;6-(5-tert-butyl-1H-pyrazol-3-yl)quinoxaline;5-tert-butylquinoline
• PubChem CID: 158197836
• Molecular Formula: C78H93N9O5
• Molecular Weight: 1236.66 g/mol
• Exact Mass: 1235.73
• IUPAC Name: 3-(1,3-benzodioxol-5-yl)-5-tert-butyl-1H-pyrazole;1-(4-tert-butylphenyl)-3-phenylpropan-2-one;[3-[2-(3-tert-butyl-1H-pyrazol-5-yl)ethyl]-5-methoxyphenyl]methanol;6-(5-tert-butyl-1H-pyrazol-3-yl)quinoxaline;5-tert-butylquinoline
• SMILES: CC(C)(C)c1cc(-c2ccc3c(c2)OCO3)n[nH]1.CC(C)(C)c1cc(-c2ccc3nccnc3c2)n[nH]1.CC(C)(C)c1ccc(CC(=O)Cc2ccccc2)cc1.CC(C)(C)c1cccc2ncccc12.COc1cc(CO)cc(CCc2cc(C(C)(C)C)n[nH]2)c1
• InChI: InChI=1S/C19H22O.C17H24N2O2.C15H16N4.C14H16N2O2.C13H15N/c1-19(2,3)17-11-9-16(10-12-17)14-18(20)13-15-7-5-4-6-8-15;1-17(2,3)16-10-14(18-19-16)6-5-12-7-13(11-20)9-15(8-12)21-4;1-15(2,3)14-9-12(18-19-14)10-4-5-11-13(8-10)17-7-6-16-11;1-14(2,3)13-7-10(15-16-13)9-4-5-11-12(6-9)18-8-17-11;1-13(2,3)11-7-4-8-12-10(11)6-5-9-14-12/h4-12H,13-14H2,1-3H3;7-10,20H,5-6,11H2,1-4H3,(H,18,19);4-9H,1-3H3,(H,18,19);4-7H,8H2,1-3H3,(H,15,16);4-9H,1-3H3
• InChIKey: GAOBHDCCAQKDMV-UHFFFAOYSA-N
• XLogP: 17.28
• TPSA: 189.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1236.66
LogP ≤ 5	17.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-5-tert-butyl-1H-pyrazole;1-(4-tert-butylphenyl)-3-phenylpropan-2-one;[3-[2-(3-tert-butyl-1H-pyrazol-5-yl)ethyl]-5-methoxyphenyl]methanol;6-(5-tert-butyl-1H-pyrazol-3-yl)quinoxaline;5-tert-butylquinoline?

The IUPAC name of 3-(1,3-benzodioxol-5-yl)-5-tert-butyl-1H-pyrazole;1-(4-tert-butylphenyl)-3-phenylpropan-2-one;[3-[2-(3-tert-butyl-1H-pyrazol-5-yl)ethyl]-5-methoxyphenyl]methanol;6-(5-tert-butyl-1H-pyrazol-3-yl)quinoxaline;5-tert-butylquinoline (CID 158197836) is 3-(1,3-benzodioxol-5-yl)-5-tert-butyl-1H-pyrazole;1-(4-tert-butylphenyl)-3-phenylpropan-2-one;[3-[2-(3-tert-butyl-1H-pyrazol-5-yl)ethyl]-5-methoxyphenyl]methanol;6-(5-tert-butyl-1H-pyrazol-3-yl)quinoxaline;5-tert-butylquinoline.

What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-5-tert-butyl-1H-pyrazole;1-(4-tert-butylphenyl)-3-phenylpropan-2-one;[3-[2-(3-tert-butyl-1H-pyrazol-5-yl)ethyl]-5-methoxyphenyl]methanol;6-(5-tert-butyl-1H-pyrazol-3-yl)quinoxaline;5-tert-butylquinoline?

The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-5-tert-butyl-1H-pyrazole;1-(4-tert-butylphenyl)-3-phenylpropan-2-one;[3-[2-(3-tert-butyl-1H-pyrazol-5-yl)ethyl]-5-methoxyphenyl]methanol;6-(5-tert-butyl-1H-pyrazol-3-yl)quinoxaline;5-tert-butylquinoline is CC(C)(C)c1cc(-c2ccc3c(c2)OCO3)n[nH]1.CC(C)(C)c1cc(-c2ccc3nccnc3c2)n[nH]1.CC(C)(C)c1ccc(CC(=O)Cc2ccccc2)cc1.CC(C)(C)c1cccc2ncccc12.COc1cc(CO)cc(CCc2cc(C(C)(C)C)n[nH]2)c1.

What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-5-tert-butyl-1H-pyrazole;1-(4-tert-butylphenyl)-3-phenylpropan-2-one;[3-[2-(3-tert-butyl-1H-pyrazol-5-yl)ethyl]-5-methoxyphenyl]methanol;6-(5-tert-butyl-1H-pyrazol-3-yl)quinoxaline;5-tert-butylquinoline?

The InChIKey is GAOBHDCCAQKDMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O.C17H24N2O2.C15H16N4.C14H16N2O2.C13H15N/c1-19(2,3)17-11-9-16(10-12-17)14-18(20)13-15-7-5-4-6-8-15;1-17(2,3)16-10-14(18-19-16)6-5-12-7-13(11-20)9-15(8-12)21-4;1-15(2,3)14-9-12(18-19-14)10-4-5-11-13(8-10)17-7-6-16-11;1-14(2,3)13-7-10(15-16-13)9-4-5-11-12(6-9)18-8-17-11;1-13(2,3)11-7-4-8-12-10(11)6-5-9-14-12/h4-12H,13-14H2,1-3H3;7-10,20H,5-6,11H2,1-4H3,(H,18,19);4-9H,1-3H3,(H,18,19);4-7H,8H2,1-3H3,(H,15,16);4-9H,1-3H3.

What are the key properties of 3-(1,3-benzodioxol-5-yl)-5-tert-butyl-1H-pyrazole;1-(4-tert-butylphenyl)-3-phenylpropan-2-one;[3-[2-(3-tert-butyl-1H-pyrazol-5-yl)ethyl]-5-methoxyphenyl]methanol;6-(5-tert-butyl-1H-pyrazol-3-yl)quinoxaline;5-tert-butylquinoline?

3-(1,3-benzodioxol-5-yl)-5-tert-butyl-1H-pyrazole;1-(4-tert-butylphenyl)-3-phenylpropan-2-one;[3-[2-(3-tert-butyl-1H-pyrazol-5-yl)ethyl]-5-methoxyphenyl]methanol;6-(5-tert-butyl-1H-pyrazol-3-yl)quinoxaline;5-tert-butylquinoline has a molecular weight of 1236.66 g/mol, XLogP of 17.28, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,3-benzodioxol-5-yl)-5-tert-butyl-1H-pyrazole;1-(4-tert-butylphenyl)-3-phenylpropan-2-one;[3-[2-(3-tert-butyl-1H-pyrazol-5-yl)ethyl]-5-methoxyphenyl]methanol;6-(5-tert-butyl-1H-pyrazol-3-yl)quinoxaline;5-tert-butylquinoline is sourced from PubChem (CID 158197836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).