N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-1-[(4-phenylphenoxy)methyl]pyrazole-3-carboxamide

C26H21ClN6O2 — CID 19273536

About N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-1-[(4-phenylphenoxy)methyl]pyrazole-3-carboxamide

N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-1-[(4-phenylphenoxy)methyl]pyrazole-3-carboxamide (PubChem CID 19273536) has the molecular formula C26H21ClN6O2 and a molecular weight of 484.95 g/mol. Its IUPAC name is N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-1-[(4-phenylphenoxy)methyl]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-1-[(4-phenylphenoxy)methyl]pyrazole-3-carboxamide
• PubChem CID: 19273536
• Molecular Formula: C26H21ClN6O2
• Molecular Weight: 484.95 g/mol
• Exact Mass: 484.14
• IUPAC Name: N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-1-[(4-phenylphenoxy)methyl]pyrazole-3-carboxamide
• SMILES: O=C(Nc1ncn(Cc2ccccc2Cl)n1)c1ccn(COc2ccc(-c3ccccc3)cc2)n1
• InChI: InChI=1S/C26H21ClN6O2/c27-23-9-5-4-8-21(23)16-33-17-28-26(31-33)29-25(34)24-14-15-32(30-24)18-35-22-12-10-20(11-13-22)19-6-2-1-3-7-19/h1-15,17H,16,18H2,(H,29,31,34)
• InChIKey: VREHYKXNRZLFOO-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 86.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.95
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-1-[(4-phenylphenoxy)methyl]pyrazole-3-carboxamide?

The IUPAC name of N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-1-[(4-phenylphenoxy)methyl]pyrazole-3-carboxamide (CID 19273536) is N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-1-[(4-phenylphenoxy)methyl]pyrazole-3-carboxamide.

What is the SMILES notation for N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-1-[(4-phenylphenoxy)methyl]pyrazole-3-carboxamide?

The canonical SMILES for N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-1-[(4-phenylphenoxy)methyl]pyrazole-3-carboxamide is O=C(Nc1ncn(Cc2ccccc2Cl)n1)c1ccn(COc2ccc(-c3ccccc3)cc2)n1.

What is the InChIKey of N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-1-[(4-phenylphenoxy)methyl]pyrazole-3-carboxamide?

The InChIKey is VREHYKXNRZLFOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClN6O2/c27-23-9-5-4-8-21(23)16-33-17-28-26(31-33)29-25(34)24-14-15-32(30-24)18-35-22-12-10-20(11-13-22)19-6-2-1-3-7-19/h1-15,17H,16,18H2,(H,29,31,34).

What are the key properties of N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-1-[(4-phenylphenoxy)methyl]pyrazole-3-carboxamide?

N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-1-[(4-phenylphenoxy)methyl]pyrazole-3-carboxamide has a molecular weight of 484.95 g/mol, XLogP of 5.13, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-1-[(4-phenylphenoxy)methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 19273536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).