N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide

C17H13ClFN9O3 — CID 19271566

About N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide

N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide (PubChem CID 19271566) has the molecular formula C17H13ClFN9O3 and a molecular weight of 445.80 g/mol. Its IUPAC name is N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide
• PubChem CID: 19271566
• Molecular Formula: C17H13ClFN9O3
• Molecular Weight: 445.80 g/mol
• Exact Mass: 445.08
• IUPAC Name: N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide
• SMILES: O=C(Nc1nn(Cc2ccc(F)cc2)cc1Cl)c1ccn(Cn2cnc([N+](=O)[O-])n2)n1
• InChI: InChI=1S/C17H13ClFN9O3/c18-13-8-26(7-11-1-3-12(19)4-2-11)23-15(13)21-16(29)14-5-6-25(22-14)10-27-9-20-17(24-27)28(30)31/h1-6,8-9H,7,10H2,(H,21,23,29)
• InChIKey: LVLXOUWWAVFZPI-UHFFFAOYSA-N
• XLogP: 2.18
• TPSA: 138.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.80
LogP ≤ 5	2.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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 N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide?

The IUPAC name of N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide (CID 19271566) is N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide.

What is the SMILES notation for N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide?

The canonical SMILES for N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide is O=C(Nc1nn(Cc2ccc(F)cc2)cc1Cl)c1ccn(Cn2cnc([N+](=O)[O-])n2)n1.

What is the InChIKey of N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide?

The InChIKey is LVLXOUWWAVFZPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClFN9O3/c18-13-8-26(7-11-1-3-12(19)4-2-11)23-15(13)21-16(29)14-5-6-25(22-14)10-27-9-20-17(24-27)28(30)31/h1-6,8-9H,7,10H2,(H,21,23,29).

What are the key properties of N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide?

N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide has a molecular weight of 445.80 g/mol, XLogP of 2.18, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 19271566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).