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

C26H18Cl3N9O2 — CID 58507470

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

1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-(methylcarbamoyl)phenyl]-3-[(5,6-dichlorobenzotriazol-2-yl)methyl]pyrazole-5-carboxamide (PubChem CID 58507470) has the molecular formula C26H18Cl3N9O2 and a molecular weight of 594.85 g/mol. Its IUPAC name is 1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-(methylcarbamoyl)phenyl]-3-[(5,6-dichlorobenzotriazol-2-yl)methyl]pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-(methylcarbamoyl)phenyl]-3-[(5,6-dichlorobenzotriazol-2-yl)methyl]pyrazole-5-carboxamide
• PubChem CID: 58507470
• Molecular Formula: C26H18Cl3N9O2
• Molecular Weight: 594.85 g/mol
• Exact Mass: 593.06
• IUPAC Name: 1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-(methylcarbamoyl)phenyl]-3-[(5,6-dichlorobenzotriazol-2-yl)methyl]pyrazole-5-carboxamide
• SMILES: CNC(=O)c1cc(C#N)cc(C)c1NC(=O)c1cc(Cn2nc3cc(Cl)c(Cl)cc3n2)nn1-c1ncccc1Cl
• InChI: InChI=1S/C26H18Cl3N9O2/c1-13-6-14(11-30)7-16(25(39)31-2)23(13)33-26(40)22-8-15(34-38(22)24-17(27)4-3-5-32-24)12-37-35-20-9-18(28)19(29)10-21(20)36-37/h3-10H,12H2,1-2H3,(H,31,39)(H,33,40)
• InChIKey: FNOBPFZVPUXPAR-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 143.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.85
LogP ≤ 5	4.81
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-[(5,6-dichlorobenzotriazol-2-yl)methyl]pyrazole-5-carboxamide?

The IUPAC name of 1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-(methylcarbamoyl)phenyl]-3-[(5,6-dichlorobenzotriazol-2-yl)methyl]pyrazole-5-carboxamide (CID 58507470) is 1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-(methylcarbamoyl)phenyl]-3-[(5,6-dichlorobenzotriazol-2-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-[(5,6-dichlorobenzotriazol-2-yl)methyl]pyrazole-5-carboxamide?

The canonical SMILES for 1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-(methylcarbamoyl)phenyl]-3-[(5,6-dichlorobenzotriazol-2-yl)methyl]pyrazole-5-carboxamide is CNC(=O)c1cc(C#N)cc(C)c1NC(=O)c1cc(Cn2nc3cc(Cl)c(Cl)cc3n2)nn1-c1ncccc1Cl.

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

The InChIKey is FNOBPFZVPUXPAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18Cl3N9O2/c1-13-6-14(11-30)7-16(25(39)31-2)23(13)33-26(40)22-8-15(34-38(22)24-17(27)4-3-5-32-24)12-37-35-20-9-18(28)19(29)10-21(20)36-37/h3-10H,12H2,1-2H3,(H,31,39)(H,33,40).

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

1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-(methylcarbamoyl)phenyl]-3-[(5,6-dichlorobenzotriazol-2-yl)methyl]pyrazole-5-carboxamide has a molecular weight of 594.85 g/mol, XLogP of 4.81, 6 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-[(5,6-dichlorobenzotriazol-2-yl)methyl]pyrazole-5-carboxamide is sourced from PubChem (CID 58507470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).