(8E)-1-(4-chlorophenyl)-8-[(4-fluorophenyl)methylidene]-N-[(1R)-1-pyridin-2-ylethyl]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide

C29H26ClFN4O — CID 134154932

About (8E)-1-(4-chlorophenyl)-8-[(4-fluorophenyl)methylidene]-N-[(1R)-1-pyridin-2-ylethyl]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide

(8E)-1-(4-chlorophenyl)-8-[(4-fluorophenyl)methylidene]-N-[(1R)-1-pyridin-2-ylethyl]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide (PubChem CID 134154932) has the molecular formula C29H26ClFN4O and a molecular weight of 501.01 g/mol. Its IUPAC name is (8E)-1-(4-chlorophenyl)-8-[(4-fluorophenyl)methylidene]-N-[(1R)-1-pyridin-2-ylethyl]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: (8E)-1-(4-chlorophenyl)-8-[(4-fluorophenyl)methylidene]-N-[(1R)-1-pyridin-2-ylethyl]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide
• PubChem CID: 134154932
• Molecular Formula: C29H26ClFN4O
• Molecular Weight: 501.01 g/mol
• Exact Mass: 500.18
• IUPAC Name: (8E)-1-(4-chlorophenyl)-8-[(4-fluorophenyl)methylidene]-N-[(1R)-1-pyridin-2-ylethyl]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide
• SMILES: C[C@@H](NC(=O)c1nn(-c2ccc(Cl)cc2)c2c1CCCC/C2=C\c1ccc(F)cc1)c1ccccn1
• InChI: InChI=1S/C29H26ClFN4O/c1-19(26-8-4-5-17-32-26)33-29(36)27-25-7-3-2-6-21(18-20-9-13-23(31)14-10-20)28(25)35(34-27)24-15-11-22(30)12-16-24/h4-5,8-19H,2-3,6-7H2,1H3,(H,33,36)/b21-18+/t19-/m1/s1
• InChIKey: HZAFFOPZBPZPPC-AZZGVMCLSA-N
• XLogP: 6.82
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.01
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (8E)-1-(4-chlorophenyl)-8-[(4-fluorophenyl)methylidene]-N-[(1R)-1-pyridin-2-ylethyl]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide?

The IUPAC name of (8E)-1-(4-chlorophenyl)-8-[(4-fluorophenyl)methylidene]-N-[(1R)-1-pyridin-2-ylethyl]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide (CID 134154932) is (8E)-1-(4-chlorophenyl)-8-[(4-fluorophenyl)methylidene]-N-[(1R)-1-pyridin-2-ylethyl]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide.

What is the SMILES notation for (8E)-1-(4-chlorophenyl)-8-[(4-fluorophenyl)methylidene]-N-[(1R)-1-pyridin-2-ylethyl]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide?

The canonical SMILES for (8E)-1-(4-chlorophenyl)-8-[(4-fluorophenyl)methylidene]-N-[(1R)-1-pyridin-2-ylethyl]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide is C[C@@H](NC(=O)c1nn(-c2ccc(Cl)cc2)c2c1CCCC/C2=C\c1ccc(F)cc1)c1ccccn1.

What is the InChIKey of (8E)-1-(4-chlorophenyl)-8-[(4-fluorophenyl)methylidene]-N-[(1R)-1-pyridin-2-ylethyl]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide?

The InChIKey is HZAFFOPZBPZPPC-AZZGVMCLSA-N. The full InChI is InChI=1S/C29H26ClFN4O/c1-19(26-8-4-5-17-32-26)33-29(36)27-25-7-3-2-6-21(18-20-9-13-23(31)14-10-20)28(25)35(34-27)24-15-11-22(30)12-16-24/h4-5,8-19H,2-3,6-7H2,1H3,(H,33,36)/b21-18+/t19-/m1/s1.

What are the key properties of (8E)-1-(4-chlorophenyl)-8-[(4-fluorophenyl)methylidene]-N-[(1R)-1-pyridin-2-ylethyl]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide?

(8E)-1-(4-chlorophenyl)-8-[(4-fluorophenyl)methylidene]-N-[(1R)-1-pyridin-2-ylethyl]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide has a molecular weight of 501.01 g/mol, XLogP of 6.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (8E)-1-(4-chlorophenyl)-8-[(4-fluorophenyl)methylidene]-N-[(1R)-1-pyridin-2-ylethyl]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide is sourced from PubChem (CID 134154932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).