8-[(4-chlorophenyl)methyl]-N-[(1S)-1-cyclohexylethyl]-1-pyridin-4-yl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide

C29H35ClN4O — CID 71067588

About 8-[(4-chlorophenyl)methyl]-N-[(1S)-1-cyclohexylethyl]-1-pyridin-4-yl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide

8-[(4-chlorophenyl)methyl]-N-[(1S)-1-cyclohexylethyl]-1-pyridin-4-yl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide (PubChem CID 71067588) has the molecular formula C29H35ClN4O and a molecular weight of 491.08 g/mol. Its IUPAC name is 8-[(4-chlorophenyl)methyl]-N-[(1S)-1-cyclohexylethyl]-1-pyridin-4-yl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 8-[(4-chlorophenyl)methyl]-N-[(1S)-1-cyclohexylethyl]-1-pyridin-4-yl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide
• PubChem CID: 71067588
• Molecular Formula: C29H35ClN4O
• Molecular Weight: 491.08 g/mol
• Exact Mass: 490.25
• IUPAC Name: 8-[(4-chlorophenyl)methyl]-N-[(1S)-1-cyclohexylethyl]-1-pyridin-4-yl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide
• SMILES: C[C@H](NC(=O)c1nn(-c2ccncc2)c2c1CCCCC2Cc1ccc(Cl)cc1)C1CCCCC1
• InChI: InChI=1S/C29H35ClN4O/c1-20(22-7-3-2-4-8-22)32-29(35)27-26-10-6-5-9-23(19-21-11-13-24(30)14-12-21)28(26)34(33-27)25-15-17-31-18-16-25/h11-18,20,22-23H,2-10,19H2,1H3,(H,32,35)/t20-,23?/m0/s1
• InChIKey: ZTXDRHXQBVYMGR-AJZOCDQUSA-N
• XLogP: 6.67
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.08
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 8-[(4-chlorophenyl)methyl]-N-[(1S)-1-cyclohexylethyl]-1-pyridin-4-yl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide?

The IUPAC name of 8-[(4-chlorophenyl)methyl]-N-[(1S)-1-cyclohexylethyl]-1-pyridin-4-yl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide (CID 71067588) is 8-[(4-chlorophenyl)methyl]-N-[(1S)-1-cyclohexylethyl]-1-pyridin-4-yl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide.

What is the SMILES notation for 8-[(4-chlorophenyl)methyl]-N-[(1S)-1-cyclohexylethyl]-1-pyridin-4-yl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide?

The canonical SMILES for 8-[(4-chlorophenyl)methyl]-N-[(1S)-1-cyclohexylethyl]-1-pyridin-4-yl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide is C[C@H](NC(=O)c1nn(-c2ccncc2)c2c1CCCCC2Cc1ccc(Cl)cc1)C1CCCCC1.

What is the InChIKey of 8-[(4-chlorophenyl)methyl]-N-[(1S)-1-cyclohexylethyl]-1-pyridin-4-yl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide?

The InChIKey is ZTXDRHXQBVYMGR-AJZOCDQUSA-N. The full InChI is InChI=1S/C29H35ClN4O/c1-20(22-7-3-2-4-8-22)32-29(35)27-26-10-6-5-9-23(19-21-11-13-24(30)14-12-21)28(26)34(33-27)25-15-17-31-18-16-25/h11-18,20,22-23H,2-10,19H2,1H3,(H,32,35)/t20-,23?/m0/s1.

What are the key properties of 8-[(4-chlorophenyl)methyl]-N-[(1S)-1-cyclohexylethyl]-1-pyridin-4-yl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide?

8-[(4-chlorophenyl)methyl]-N-[(1S)-1-cyclohexylethyl]-1-pyridin-4-yl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide has a molecular weight of 491.08 g/mol, XLogP of 6.67, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(4-chlorophenyl)methyl]-N-[(1S)-1-cyclohexylethyl]-1-pyridin-4-yl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide is sourced from PubChem (CID 71067588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).