(8E)-8-[(4-chlorophenyl)methylidene]-N-[(1S)-1-phenylethyl]-1-pyridin-4-yl-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide

C29H27ClN4O — CID 58882473

About (8E)-8-[(4-chlorophenyl)methylidene]-N-[(1S)-1-phenylethyl]-1-pyridin-4-yl-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide

(8E)-8-[(4-chlorophenyl)methylidene]-N-[(1S)-1-phenylethyl]-1-pyridin-4-yl-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide (PubChem CID 58882473) has the molecular formula C29H27ClN4O and a molecular weight of 483.02 g/mol. Its IUPAC name is (8E)-8-[(4-chlorophenyl)methylidene]-N-[(1S)-1-phenylethyl]-1-pyridin-4-yl-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: (8E)-8-[(4-chlorophenyl)methylidene]-N-[(1S)-1-phenylethyl]-1-pyridin-4-yl-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide
• PubChem CID: 58882473
• Molecular Formula: C29H27ClN4O
• Molecular Weight: 483.02 g/mol
• Exact Mass: 482.19
• IUPAC Name: (8E)-8-[(4-chlorophenyl)methylidene]-N-[(1S)-1-phenylethyl]-1-pyridin-4-yl-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide
• SMILES: C[C@H](NC(=O)c1nn(-c2ccncc2)c2c1CCCC/C2=C\c1ccc(Cl)cc1)c1ccccc1
• InChI: InChI=1S/C29H27ClN4O/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/h2-4,7-8,11-20H,5-6,9-10H2,1H3,(H,32,35)/b23-19+/t20-/m0/s1
• InChIKey: HTTCHFOFRNDBGT-LOKSUBMMSA-N
• XLogP: 6.68
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.02
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (8E)-8-[(4-chlorophenyl)methylidene]-N-[(1S)-1-phenylethyl]-1-pyridin-4-yl-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide?

The IUPAC name of (8E)-8-[(4-chlorophenyl)methylidene]-N-[(1S)-1-phenylethyl]-1-pyridin-4-yl-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide (CID 58882473) is (8E)-8-[(4-chlorophenyl)methylidene]-N-[(1S)-1-phenylethyl]-1-pyridin-4-yl-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide.

What is the SMILES notation for (8E)-8-[(4-chlorophenyl)methylidene]-N-[(1S)-1-phenylethyl]-1-pyridin-4-yl-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide?

The canonical SMILES for (8E)-8-[(4-chlorophenyl)methylidene]-N-[(1S)-1-phenylethyl]-1-pyridin-4-yl-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide is C[C@H](NC(=O)c1nn(-c2ccncc2)c2c1CCCC/C2=C\c1ccc(Cl)cc1)c1ccccc1.

What is the InChIKey of (8E)-8-[(4-chlorophenyl)methylidene]-N-[(1S)-1-phenylethyl]-1-pyridin-4-yl-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide?

The InChIKey is HTTCHFOFRNDBGT-LOKSUBMMSA-N. The full InChI is InChI=1S/C29H27ClN4O/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/h2-4,7-8,11-20H,5-6,9-10H2,1H3,(H,32,35)/b23-19+/t20-/m0/s1.

What are the key properties of (8E)-8-[(4-chlorophenyl)methylidene]-N-[(1S)-1-phenylethyl]-1-pyridin-4-yl-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide?

(8E)-8-[(4-chlorophenyl)methylidene]-N-[(1S)-1-phenylethyl]-1-pyridin-4-yl-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide has a molecular weight of 483.02 g/mol, XLogP of 6.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (8E)-8-[(4-chlorophenyl)methylidene]-N-[(1S)-1-phenylethyl]-1-pyridin-4-yl-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide is sourced from PubChem (CID 58882473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).