1-[14-chloro-9-(1,3-dimethylpyrazole-4-carbonyl)-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]-2-methoxyethanone

C24H34ClN5O3 — CID 110075120

About 1-[14-chloro-9-(1,3-dimethylpyrazole-4-carbonyl)-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]-2-methoxyethanone

1-[14-chloro-9-(1,3-dimethylpyrazole-4-carbonyl)-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]-2-methoxyethanone (PubChem CID 110075120) has the molecular formula C24H34ClN5O3 and a molecular weight of 476.02 g/mol. Its IUPAC name is 1-[14-chloro-9-(1,3-dimethylpyrazole-4-carbonyl)-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]-2-methoxyethanone.

Molecular Properties

• Compound Name: 1-[14-chloro-9-(1,3-dimethylpyrazole-4-carbonyl)-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]-2-methoxyethanone
• PubChem CID: 110075120
• Molecular Formula: C24H34ClN5O3
• Molecular Weight: 476.02 g/mol
• Exact Mass: 475.24
• IUPAC Name: 1-[14-chloro-9-(1,3-dimethylpyrazole-4-carbonyl)-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]-2-methoxyethanone
• SMILES: COCC(=O)N1CCCN(C(C)C)CCN(C(=O)c2cn(C)nc2C)Cc2ccc(Cl)cc21
• InChI: InChI=1S/C24H34ClN5O3/c1-17(2)28-9-6-10-30(23(31)16-33-5)22-13-20(25)8-7-19(22)14-29(12-11-28)24(32)21-15-27(4)26-18(21)3/h7-8,13,15,17H,6,9-12,14,16H2,1-5H3
• InChIKey: NTSHOTKAGSLOFT-UHFFFAOYSA-N
• XLogP: 3.12
• TPSA: 70.91 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.02
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[14-chloro-9-(1,3-dimethylpyrazole-4-carbonyl)-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]-2-methoxyethanone?

The IUPAC name of 1-[14-chloro-9-(1,3-dimethylpyrazole-4-carbonyl)-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]-2-methoxyethanone (CID 110075120) is 1-[14-chloro-9-(1,3-dimethylpyrazole-4-carbonyl)-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]-2-methoxyethanone.

What is the SMILES notation for 1-[14-chloro-9-(1,3-dimethylpyrazole-4-carbonyl)-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]-2-methoxyethanone?

The canonical SMILES for 1-[14-chloro-9-(1,3-dimethylpyrazole-4-carbonyl)-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]-2-methoxyethanone is COCC(=O)N1CCCN(C(C)C)CCN(C(=O)c2cn(C)nc2C)Cc2ccc(Cl)cc21.

What is the InChIKey of 1-[14-chloro-9-(1,3-dimethylpyrazole-4-carbonyl)-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]-2-methoxyethanone?

The InChIKey is NTSHOTKAGSLOFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34ClN5O3/c1-17(2)28-9-6-10-30(23(31)16-33-5)22-13-20(25)8-7-19(22)14-29(12-11-28)24(32)21-15-27(4)26-18(21)3/h7-8,13,15,17H,6,9-12,14,16H2,1-5H3.

What are the key properties of 1-[14-chloro-9-(1,3-dimethylpyrazole-4-carbonyl)-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]-2-methoxyethanone?

1-[14-chloro-9-(1,3-dimethylpyrazole-4-carbonyl)-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]-2-methoxyethanone has a molecular weight of 476.02 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[14-chloro-9-(1,3-dimethylpyrazole-4-carbonyl)-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]-2-methoxyethanone is sourced from PubChem (CID 110075120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).