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

C21H14Cl3F3N8O2 — CID 58507375

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

1-(3-chloro-2-pyridinyl)-N-[2,4-dichloro-6-(methylcarbamoyl)phenyl]-3-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyrazole-5-carboxamide (PubChem CID 58507375) has the molecular formula C21H14Cl3F3N8O2 and a molecular weight of 573.75 g/mol. Its IUPAC name is 1-(3-chloro-2-pyridinyl)-N-[2,4-dichloro-6-(methylcarbamoyl)phenyl]-3-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 1-(3-chloro-2-pyridinyl)-N-[2,4-dichloro-6-(methylcarbamoyl)phenyl]-3-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyrazole-5-carboxamide
• PubChem CID: 58507375
• Molecular Formula: C21H14Cl3F3N8O2
• Molecular Weight: 573.75 g/mol
• Exact Mass: 572.03
• IUPAC Name: 1-(3-chloro-2-pyridinyl)-N-[2,4-dichloro-6-(methylcarbamoyl)phenyl]-3-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyrazole-5-carboxamide
• SMILES: CNC(=O)c1cc(Cl)cc(Cl)c1NC(=O)c1cc(Cn2cc(C(F)(F)F)nn2)nn1-c1ncccc1Cl
• InChI: InChI=1S/C21H14Cl3F3N8O2/c1-28-19(36)12-5-10(22)6-14(24)17(12)30-20(37)15-7-11(8-34-9-16(31-33-34)21(25,26)27)32-35(15)18-13(23)3-2-4-29-18/h2-7,9H,8H2,1H3,(H,28,36)(H,30,37)
• InChIKey: STRDWKBNCRCOCL-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 119.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.75
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-(3-chloro-2-pyridinyl)-N-[2,4-dichloro-6-(methylcarbamoyl)phenyl]-3-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyrazole-5-carboxamide (CID 58507375) is 1-(3-chloro-2-pyridinyl)-N-[2,4-dichloro-6-(methylcarbamoyl)phenyl]-3-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyrazole-5-carboxamide.

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

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

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

The InChIKey is STRDWKBNCRCOCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14Cl3F3N8O2/c1-28-19(36)12-5-10(22)6-14(24)17(12)30-20(37)15-7-11(8-34-9-16(31-33-34)21(25,26)27)32-35(15)18-13(23)3-2-4-29-18/h2-7,9H,8H2,1H3,(H,28,36)(H,30,37).

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

1-(3-chloro-2-pyridinyl)-N-[2,4-dichloro-6-(methylcarbamoyl)phenyl]-3-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyrazole-5-carboxamide has a molecular weight of 573.75 g/mol, XLogP of 4.50, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-chloro-2-pyridinyl)-N-[2,4-dichloro-6-(methylcarbamoyl)phenyl]-3-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyrazole-5-carboxamide is sourced from PubChem (CID 58507375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).