1-(2-chlorophenyl)-N-(2-cyanoethyl)-3-(4-nitrophenyl)-N-(pyridin-3-ylmethyl)pyrazole-5-carboxamide

C25H19ClN6O3 — CID 3275127

About 1-(2-chlorophenyl)-N-(2-cyanoethyl)-3-(4-nitrophenyl)-N-(pyridin-3-ylmethyl)pyrazole-5-carboxamide

1-(2-chlorophenyl)-N-(2-cyanoethyl)-3-(4-nitrophenyl)-N-(pyridin-3-ylmethyl)pyrazole-5-carboxamide (PubChem CID 3275127) has the molecular formula C25H19ClN6O3 and a molecular weight of 486.92 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-N-(2-cyanoethyl)-3-(4-nitrophenyl)-N-(pyridin-3-ylmethyl)pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 1-(2-chlorophenyl)-N-(2-cyanoethyl)-3-(4-nitrophenyl)-N-(pyridin-3-ylmethyl)pyrazole-5-carboxamide
• PubChem CID: 3275127
• Molecular Formula: C25H19ClN6O3
• Molecular Weight: 486.92 g/mol
• Exact Mass: 486.12
• IUPAC Name: 1-(2-chlorophenyl)-N-(2-cyanoethyl)-3-(4-nitrophenyl)-N-(pyridin-3-ylmethyl)pyrazole-5-carboxamide
• SMILES: N#CCCN(Cc1cccnc1)C(=O)c1cc(-c2ccc([N+](=O)[O-])cc2)nn1-c1ccccc1Cl
• InChI: InChI=1S/C25H19ClN6O3/c26-21-6-1-2-7-23(21)31-24(15-22(29-31)19-8-10-20(11-9-19)32(34)35)25(33)30(14-4-12-27)17-18-5-3-13-28-16-18/h1-3,5-11,13,15-16H,4,14,17H2
• InChIKey: DUWYKYMNEHGLMH-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 117.95 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.92
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-N-(2-cyanoethyl)-3-(4-nitrophenyl)-N-(pyridin-3-ylmethyl)pyrazole-5-carboxamide?

The IUPAC name of 1-(2-chlorophenyl)-N-(2-cyanoethyl)-3-(4-nitrophenyl)-N-(pyridin-3-ylmethyl)pyrazole-5-carboxamide (CID 3275127) is 1-(2-chlorophenyl)-N-(2-cyanoethyl)-3-(4-nitrophenyl)-N-(pyridin-3-ylmethyl)pyrazole-5-carboxamide.

What is the SMILES notation for 1-(2-chlorophenyl)-N-(2-cyanoethyl)-3-(4-nitrophenyl)-N-(pyridin-3-ylmethyl)pyrazole-5-carboxamide?

The canonical SMILES for 1-(2-chlorophenyl)-N-(2-cyanoethyl)-3-(4-nitrophenyl)-N-(pyridin-3-ylmethyl)pyrazole-5-carboxamide is N#CCCN(Cc1cccnc1)C(=O)c1cc(-c2ccc([N+](=O)[O-])cc2)nn1-c1ccccc1Cl.

What is the InChIKey of 1-(2-chlorophenyl)-N-(2-cyanoethyl)-3-(4-nitrophenyl)-N-(pyridin-3-ylmethyl)pyrazole-5-carboxamide?

The InChIKey is DUWYKYMNEHGLMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClN6O3/c26-21-6-1-2-7-23(21)31-24(15-22(29-31)19-8-10-20(11-9-19)32(34)35)25(33)30(14-4-12-27)17-18-5-3-13-28-16-18/h1-3,5-11,13,15-16H,4,14,17H2.

What are the key properties of 1-(2-chlorophenyl)-N-(2-cyanoethyl)-3-(4-nitrophenyl)-N-(pyridin-3-ylmethyl)pyrazole-5-carboxamide?

1-(2-chlorophenyl)-N-(2-cyanoethyl)-3-(4-nitrophenyl)-N-(pyridin-3-ylmethyl)pyrazole-5-carboxamide has a molecular weight of 486.92 g/mol, XLogP of 5.05, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-chlorophenyl)-N-(2-cyanoethyl)-3-(4-nitrophenyl)-N-(pyridin-3-ylmethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 3275127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).