1-[14-chloro-6-propan-2-yl-9-(1-propylpyrazole-3-carbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]-3-methylbutan-1-one

C27H40ClN5O2 — CID 133071717

About 1-[14-chloro-6-propan-2-yl-9-(1-propylpyrazole-3-carbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]-3-methylbutan-1-one

1-[14-chloro-6-propan-2-yl-9-(1-propylpyrazole-3-carbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]-3-methylbutan-1-one (PubChem CID 133071717) has the molecular formula C27H40ClN5O2 and a molecular weight of 502.10 g/mol. Its IUPAC name is 1-[14-chloro-6-propan-2-yl-9-(1-propylpyrazole-3-carbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]-3-methylbutan-1-one.

Molecular Properties

• Compound Name: 1-[14-chloro-6-propan-2-yl-9-(1-propylpyrazole-3-carbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]-3-methylbutan-1-one
• PubChem CID: 133071717
• Molecular Formula: C27H40ClN5O2
• Molecular Weight: 502.10 g/mol
• Exact Mass: 501.29
• IUPAC Name: 1-[14-chloro-6-propan-2-yl-9-(1-propylpyrazole-3-carbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]-3-methylbutan-1-one
• SMILES: CCCn1ccc(C(=O)N2CCN(C(C)C)CCCN(C(=O)CC(C)C)c3cc(Cl)ccc3C2)n1
• InChI: InChI=1S/C27H40ClN5O2/c1-6-11-32-14-10-24(29-32)27(35)31-16-15-30(21(4)5)12-7-13-33(26(34)17-20(2)3)25-18-23(28)9-8-22(25)19-31/h8-10,14,18,20-21H,6-7,11-13,15-17,19H2,1-5H3
• InChIKey: OHNXUCHOTLOROO-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 61.68 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.10
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[14-chloro-6-propan-2-yl-9-(1-propylpyrazole-3-carbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]-3-methylbutan-1-one?

The IUPAC name of 1-[14-chloro-6-propan-2-yl-9-(1-propylpyrazole-3-carbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]-3-methylbutan-1-one (CID 133071717) is 1-[14-chloro-6-propan-2-yl-9-(1-propylpyrazole-3-carbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]-3-methylbutan-1-one.

What is the SMILES notation for 1-[14-chloro-6-propan-2-yl-9-(1-propylpyrazole-3-carbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]-3-methylbutan-1-one?

The canonical SMILES for 1-[14-chloro-6-propan-2-yl-9-(1-propylpyrazole-3-carbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]-3-methylbutan-1-one is CCCn1ccc(C(=O)N2CCN(C(C)C)CCCN(C(=O)CC(C)C)c3cc(Cl)ccc3C2)n1.

What is the InChIKey of 1-[14-chloro-6-propan-2-yl-9-(1-propylpyrazole-3-carbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]-3-methylbutan-1-one?

The InChIKey is OHNXUCHOTLOROO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40ClN5O2/c1-6-11-32-14-10-24(29-32)27(35)31-16-15-30(21(4)5)12-7-13-33(26(34)17-20(2)3)25-18-23(28)9-8-22(25)19-31/h8-10,14,18,20-21H,6-7,11-13,15-17,19H2,1-5H3.

What are the key properties of 1-[14-chloro-6-propan-2-yl-9-(1-propylpyrazole-3-carbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]-3-methylbutan-1-one?

1-[14-chloro-6-propan-2-yl-9-(1-propylpyrazole-3-carbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]-3-methylbutan-1-one has a molecular weight of 502.10 g/mol, XLogP of 5.08, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[14-chloro-6-propan-2-yl-9-(1-propylpyrazole-3-carbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]-3-methylbutan-1-one is sourced from PubChem (CID 133071717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).