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

C25H19Cl2N9O4 — CID 53492622

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

N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-[(5-nitrobenzotriazol-2-yl)methyl]pyrazole-5-carboxamide (PubChem CID 53492622) has the molecular formula C25H19Cl2N9O4 and a molecular weight of 580.39 g/mol. Its IUPAC name is N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-[(5-nitrobenzotriazol-2-yl)methyl]pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-[(5-nitrobenzotriazol-2-yl)methyl]pyrazole-5-carboxamide
• PubChem CID: 53492622
• Molecular Formula: C25H19Cl2N9O4
• Molecular Weight: 580.39 g/mol
• Exact Mass: 579.09
• IUPAC Name: N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-[(5-nitrobenzotriazol-2-yl)methyl]pyrazole-5-carboxamide
• SMILES: CNC(=O)c1cc(Cl)cc(C)c1NC(=O)c1cc(Cn2nc3ccc([N+](=O)[O-])cc3n2)nn1-c1ncccc1Cl
• InChI: InChI=1S/C25H19Cl2N9O4/c1-13-8-14(26)9-17(24(37)28-2)22(13)30-25(38)21-10-15(31-35(21)23-18(27)4-3-7-29-23)12-34-32-19-6-5-16(36(39)40)11-20(19)33-34/h3-11H,12H2,1-2H3,(H,28,37)(H,30,38)
• InChIKey: JOLLZWJAROIUPD-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 162.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.39
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-[(5-nitrobenzotriazol-2-yl)methyl]pyrazole-5-carboxamide (CID 53492622) is N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-[(5-nitrobenzotriazol-2-yl)methyl]pyrazole-5-carboxamide.

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

The canonical SMILES for N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-[(5-nitrobenzotriazol-2-yl)methyl]pyrazole-5-carboxamide is CNC(=O)c1cc(Cl)cc(C)c1NC(=O)c1cc(Cn2nc3ccc([N+](=O)[O-])cc3n2)nn1-c1ncccc1Cl.

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

The InChIKey is JOLLZWJAROIUPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19Cl2N9O4/c1-13-8-14(26)9-17(24(37)28-2)22(13)30-25(38)21-10-15(31-35(21)23-18(27)4-3-7-29-23)12-34-32-19-6-5-16(36(39)40)11-20(19)33-34/h3-11H,12H2,1-2H3,(H,28,37)(H,30,38).

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

N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-[(5-nitrobenzotriazol-2-yl)methyl]pyrazole-5-carboxamide has a molecular weight of 580.39 g/mol, XLogP of 4.20, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-[(5-nitrobenzotriazol-2-yl)methyl]pyrazole-5-carboxamide is sourced from PubChem (CID 53492622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).