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

C25H22ClN9O2 — CID 58507493

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

1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-(methylcarbamoyl)phenyl]-3-[(4-cyclopropyltriazol-1-yl)methyl]pyrazole-5-carboxamide (PubChem CID 58507493) has the molecular formula C25H22ClN9O2 and a molecular weight of 515.97 g/mol. Its IUPAC name is 1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-(methylcarbamoyl)phenyl]-3-[(4-cyclopropyltriazol-1-yl)methyl]pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-(methylcarbamoyl)phenyl]-3-[(4-cyclopropyltriazol-1-yl)methyl]pyrazole-5-carboxamide
• PubChem CID: 58507493
• Molecular Formula: C25H22ClN9O2
• Molecular Weight: 515.97 g/mol
• Exact Mass: 515.16
• IUPAC Name: 1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-(methylcarbamoyl)phenyl]-3-[(4-cyclopropyltriazol-1-yl)methyl]pyrazole-5-carboxamide
• SMILES: CNC(=O)c1cc(C#N)cc(C)c1NC(=O)c1cc(Cn2cc(C3CC3)nn2)nn1-c1ncccc1Cl
• InChI: InChI=1S/C25H22ClN9O2/c1-14-8-15(11-27)9-18(24(36)28-2)22(14)30-25(37)21-10-17(12-34-13-20(31-33-34)16-5-6-16)32-35(21)23-19(26)4-3-7-29-23/h3-4,7-10,13,16H,5-6,12H2,1-2H3,(H,28,36)(H,30,37)
• InChIKey: UDDODDMJZNRLAA-UHFFFAOYSA-N
• XLogP: 3.23
• TPSA: 143.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.97
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-(methylcarbamoyl)phenyl]-3-[(4-cyclopropyltriazol-1-yl)methyl]pyrazole-5-carboxamide (CID 58507493) is 1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-(methylcarbamoyl)phenyl]-3-[(4-cyclopropyltriazol-1-yl)methyl]pyrazole-5-carboxamide.

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

The canonical SMILES for 1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-(methylcarbamoyl)phenyl]-3-[(4-cyclopropyltriazol-1-yl)methyl]pyrazole-5-carboxamide is CNC(=O)c1cc(C#N)cc(C)c1NC(=O)c1cc(Cn2cc(C3CC3)nn2)nn1-c1ncccc1Cl.

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

The InChIKey is UDDODDMJZNRLAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN9O2/c1-14-8-15(11-27)9-18(24(36)28-2)22(14)30-25(37)21-10-17(12-34-13-20(31-33-34)16-5-6-16)32-35(21)23-19(26)4-3-7-29-23/h3-4,7-10,13,16H,5-6,12H2,1-2H3,(H,28,36)(H,30,37).

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

1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-(methylcarbamoyl)phenyl]-3-[(4-cyclopropyltriazol-1-yl)methyl]pyrazole-5-carboxamide has a molecular weight of 515.97 g/mol, XLogP of 3.23, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-(methylcarbamoyl)phenyl]-3-[(4-cyclopropyltriazol-1-yl)methyl]pyrazole-5-carboxamide is sourced from PubChem (CID 58507493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).