1-[(2-chlorophenyl)methyl]-N-[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]pyrazole-4-carboxamide

C19H15Cl3FN3O — CID 25440796

About 1-[(2-chlorophenyl)methyl]-N-[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]pyrazole-4-carboxamide

1-[(2-chlorophenyl)methyl]-N-[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]pyrazole-4-carboxamide (PubChem CID 25440796) has the molecular formula C19H15Cl3FN3O and a molecular weight of 426.71 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-N-[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-[(2-chlorophenyl)methyl]-N-[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]pyrazole-4-carboxamide
• PubChem CID: 25440796
• Molecular Formula: C19H15Cl3FN3O
• Molecular Weight: 426.71 g/mol
• Exact Mass: 425.03
• IUPAC Name: 1-[(2-chlorophenyl)methyl]-N-[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]pyrazole-4-carboxamide
• SMILES: C[C@H](NC(=O)c1cnn(Cc2ccccc2Cl)c1)c1cc(F)c(Cl)cc1Cl
• InChI: InChI=1S/C19H15Cl3FN3O/c1-11(14-6-18(23)17(22)7-16(14)21)25-19(27)13-8-24-26(10-13)9-12-4-2-3-5-15(12)20/h2-8,10-11H,9H2,1H3,(H,25,27)/t11-/m0/s1
• InChIKey: NFRGXNSTJKBTRP-NSHDSACASA-N
• XLogP: 5.52
• TPSA: 46.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.71
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-N-[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]pyrazole-4-carboxamide?

The IUPAC name of 1-[(2-chlorophenyl)methyl]-N-[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]pyrazole-4-carboxamide (CID 25440796) is 1-[(2-chlorophenyl)methyl]-N-[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]pyrazole-4-carboxamide.

What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-N-[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]pyrazole-4-carboxamide?

The canonical SMILES for 1-[(2-chlorophenyl)methyl]-N-[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]pyrazole-4-carboxamide is C[C@H](NC(=O)c1cnn(Cc2ccccc2Cl)c1)c1cc(F)c(Cl)cc1Cl.

What is the InChIKey of 1-[(2-chlorophenyl)methyl]-N-[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]pyrazole-4-carboxamide?

The InChIKey is NFRGXNSTJKBTRP-NSHDSACASA-N. The full InChI is InChI=1S/C19H15Cl3FN3O/c1-11(14-6-18(23)17(22)7-16(14)21)25-19(27)13-8-24-26(10-13)9-12-4-2-3-5-15(12)20/h2-8,10-11H,9H2,1H3,(H,25,27)/t11-/m0/s1.

What are the key properties of 1-[(2-chlorophenyl)methyl]-N-[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]pyrazole-4-carboxamide?

1-[(2-chlorophenyl)methyl]-N-[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]pyrazole-4-carboxamide has a molecular weight of 426.71 g/mol, XLogP of 5.52, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2-chlorophenyl)methyl]-N-[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]pyrazole-4-carboxamide is sourced from PubChem (CID 25440796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).