N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-3-[[4-(2-chlorophenyl)triazol-1-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide

C27H21Cl3N8O2 — CID 58507136

About N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-3-[[4-(2-chlorophenyl)triazol-1-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide

N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-3-[[4-(2-chlorophenyl)triazol-1-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide (PubChem CID 58507136) has the molecular formula C27H21Cl3N8O2 and a molecular weight of 595.88 g/mol. Its IUPAC name is N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-3-[[4-(2-chlorophenyl)triazol-1-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-3-[[4-(2-chlorophenyl)triazol-1-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide
• PubChem CID: 58507136
• Molecular Formula: C27H21Cl3N8O2
• Molecular Weight: 595.88 g/mol
• Exact Mass: 594.09
• IUPAC Name: N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-3-[[4-(2-chlorophenyl)triazol-1-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide
• SMILES: CNC(=O)c1cc(Cl)cc(C)c1NC(=O)c1cc(Cn2cc(-c3ccccc3Cl)nn2)nn1-c1ncccc1Cl
• InChI: InChI=1S/C27H21Cl3N8O2/c1-15-10-16(28)11-19(26(39)31-2)24(15)33-27(40)23-12-17(35-38(23)25-21(30)8-5-9-32-25)13-37-14-22(34-36-37)18-6-3-4-7-20(18)29/h3-12,14H,13H2,1-2H3,(H,31,39)(H,33,40)
• InChIKey: AZBSLIBCBKJSJR-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 119.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.88
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-3-[[4-(2-chlorophenyl)triazol-1-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide?

The IUPAC name of N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-3-[[4-(2-chlorophenyl)triazol-1-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide (CID 58507136) is N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-3-[[4-(2-chlorophenyl)triazol-1-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide.

What is the SMILES notation for N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-3-[[4-(2-chlorophenyl)triazol-1-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide?

The canonical SMILES for N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-3-[[4-(2-chlorophenyl)triazol-1-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide is CNC(=O)c1cc(Cl)cc(C)c1NC(=O)c1cc(Cn2cc(-c3ccccc3Cl)nn2)nn1-c1ncccc1Cl.

What is the InChIKey of N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-3-[[4-(2-chlorophenyl)triazol-1-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide?

The InChIKey is AZBSLIBCBKJSJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21Cl3N8O2/c1-15-10-16(28)11-19(26(39)31-2)24(15)33-27(40)23-12-17(35-38(23)25-21(30)8-5-9-32-25)13-37-14-22(34-36-37)18-6-3-4-7-20(18)29/h3-12,14H,13H2,1-2H3,(H,31,39)(H,33,40).

What are the key properties of N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-3-[[4-(2-chlorophenyl)triazol-1-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide?

N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-3-[[4-(2-chlorophenyl)triazol-1-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide has a molecular weight of 595.88 g/mol, XLogP of 5.45, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-3-[[4-(2-chlorophenyl)triazol-1-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide is sourced from PubChem (CID 58507136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).