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

C21H19ClN6O2 — CID 19277534

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

N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-1-[(2-methylphenoxy)methyl]pyrazole-3-carboxamide (PubChem CID 19277534) has the molecular formula C21H19ClN6O2 and a molecular weight of 422.88 g/mol. Its IUPAC name is N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-1-[(2-methylphenoxy)methyl]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-1-[(2-methylphenoxy)methyl]pyrazole-3-carboxamide
• PubChem CID: 19277534
• Molecular Formula: C21H19ClN6O2
• Molecular Weight: 422.88 g/mol
• Exact Mass: 422.13
• IUPAC Name: N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-1-[(2-methylphenoxy)methyl]pyrazole-3-carboxamide
• SMILES: Cc1ccccc1OCn1ccc(C(=O)Nc2ncn(Cc3ccc(Cl)cc3)n2)n1
• InChI: InChI=1S/C21H19ClN6O2/c1-15-4-2-3-5-19(15)30-14-27-11-10-18(25-27)20(29)24-21-23-13-28(26-21)12-16-6-8-17(22)9-7-16/h2-11,13H,12,14H2,1H3,(H,24,26,29)
• InChIKey: FDEMPZFNRMSUMY-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 86.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.88
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-1-[(2-methylphenoxy)methyl]pyrazole-3-carboxamide (CID 19277534) is N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-1-[(2-methylphenoxy)methyl]pyrazole-3-carboxamide.

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

The canonical SMILES for N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-1-[(2-methylphenoxy)methyl]pyrazole-3-carboxamide is Cc1ccccc1OCn1ccc(C(=O)Nc2ncn(Cc3ccc(Cl)cc3)n2)n1.

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

The InChIKey is FDEMPZFNRMSUMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN6O2/c1-15-4-2-3-5-19(15)30-14-27-11-10-18(25-27)20(29)24-21-23-13-28(26-21)12-16-6-8-17(22)9-7-16/h2-11,13H,12,14H2,1H3,(H,24,26,29).

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

N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-1-[(2-methylphenoxy)methyl]pyrazole-3-carboxamide has a molecular weight of 422.88 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-1-[(2-methylphenoxy)methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 19277534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).