1-[6-benzyl-14-chloro-9-[5-(5-methylfuran-2-yl)-1H-pyrazole-3-carbonyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]butan-1-one

C32H36ClN5O3 — CID 133071820

About 1-[6-benzyl-14-chloro-9-[5-(5-methylfuran-2-yl)-1H-pyrazole-3-carbonyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]butan-1-one

1-[6-benzyl-14-chloro-9-[5-(5-methylfuran-2-yl)-1H-pyrazole-3-carbonyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]butan-1-one (PubChem CID 133071820) has the molecular formula C32H36ClN5O3 and a molecular weight of 574.13 g/mol. Its IUPAC name is 1-[6-benzyl-14-chloro-9-[5-(5-methylfuran-2-yl)-1H-pyrazole-3-carbonyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]butan-1-one.

Molecular Properties

• Compound Name: 1-[6-benzyl-14-chloro-9-[5-(5-methylfuran-2-yl)-1H-pyrazole-3-carbonyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]butan-1-one
• PubChem CID: 133071820
• Molecular Formula: C32H36ClN5O3
• Molecular Weight: 574.13 g/mol
• Exact Mass: 573.25
• IUPAC Name: 1-[6-benzyl-14-chloro-9-[5-(5-methylfuran-2-yl)-1H-pyrazole-3-carbonyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]butan-1-one
• SMILES: CCCC(=O)N1CCCN(Cc2ccccc2)CCN(C(=O)c2cc(-c3ccc(C)o3)[nH]n2)Cc2ccc(Cl)cc21
• InChI: InChI=1S/C32H36ClN5O3/c1-3-8-31(39)38-16-7-15-36(21-24-9-5-4-6-10-24)17-18-37(22-25-12-13-26(33)19-29(25)38)32(40)28-20-27(34-35-28)30-14-11-23(2)41-30/h4-6,9-14,19-20H,3,7-8,15-18,21-22H2,1-2H3,(H,34,35)
• InChIKey: KYFZEYMSLSNMQO-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 85.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.13
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[6-benzyl-14-chloro-9-[5-(5-methylfuran-2-yl)-1H-pyrazole-3-carbonyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]butan-1-one?

The IUPAC name of 1-[6-benzyl-14-chloro-9-[5-(5-methylfuran-2-yl)-1H-pyrazole-3-carbonyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]butan-1-one (CID 133071820) is 1-[6-benzyl-14-chloro-9-[5-(5-methylfuran-2-yl)-1H-pyrazole-3-carbonyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]butan-1-one.

What is the SMILES notation for 1-[6-benzyl-14-chloro-9-[5-(5-methylfuran-2-yl)-1H-pyrazole-3-carbonyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]butan-1-one?

The canonical SMILES for 1-[6-benzyl-14-chloro-9-[5-(5-methylfuran-2-yl)-1H-pyrazole-3-carbonyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]butan-1-one is CCCC(=O)N1CCCN(Cc2ccccc2)CCN(C(=O)c2cc(-c3ccc(C)o3)[nH]n2)Cc2ccc(Cl)cc21.

What is the InChIKey of 1-[6-benzyl-14-chloro-9-[5-(5-methylfuran-2-yl)-1H-pyrazole-3-carbonyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]butan-1-one?

The InChIKey is KYFZEYMSLSNMQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36ClN5O3/c1-3-8-31(39)38-16-7-15-36(21-24-9-5-4-6-10-24)17-18-37(22-25-12-13-26(33)19-29(25)38)32(40)28-20-27(34-35-28)30-14-11-23(2)41-30/h4-6,9-14,19-20H,3,7-8,15-18,21-22H2,1-2H3,(H,34,35).

What are the key properties of 1-[6-benzyl-14-chloro-9-[5-(5-methylfuran-2-yl)-1H-pyrazole-3-carbonyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]butan-1-one?

1-[6-benzyl-14-chloro-9-[5-(5-methylfuran-2-yl)-1H-pyrazole-3-carbonyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]butan-1-one has a molecular weight of 574.13 g/mol, XLogP of 6.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-benzyl-14-chloro-9-[5-(5-methylfuran-2-yl)-1H-pyrazole-3-carbonyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]butan-1-one is sourced from PubChem (CID 133071820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).