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

C20H11ClF5N7O3 — CID 171093698

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

N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-methyl-4-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 171093698) has the molecular formula C20H11ClF5N7O3 and a molecular weight of 527.80 g/mol. Its IUPAC name is N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-methyl-4-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-methyl-4-(trifluoromethyl)pyrazole-5-carboxamide
• PubChem CID: 171093698
• Molecular Formula: C20H11ClF5N7O3
• Molecular Weight: 527.80 g/mol
• Exact Mass: 527.05
• IUPAC Name: N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-methyl-4-(trifluoromethyl)pyrazole-5-carboxamide
• SMILES: Cn1nc(-c2cccc3c2OC(F)(F)O3)c(C(F)(F)F)c1C(=O)Nc1cnc(-n2nccn2)c(Cl)c1
• InChI: InChI=1S/C20H11ClF5N7O3/c1-32-15(18(34)30-9-7-11(21)17(27-8-9)33-28-5-6-29-33)13(19(22,23)24)14(31-32)10-3-2-4-12-16(10)36-20(25,26)35-12/h2-8H,1H3,(H,30,34)
• InChIKey: ZRIIXDJLZZVOTD-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 108.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.80
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-methyl-4-(trifluoromethyl)pyrazole-5-carboxamide (CID 171093698) is N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-methyl-4-(trifluoromethyl)pyrazole-5-carboxamide.

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

The canonical SMILES for N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-methyl-4-(trifluoromethyl)pyrazole-5-carboxamide is Cn1nc(-c2cccc3c2OC(F)(F)O3)c(C(F)(F)F)c1C(=O)Nc1cnc(-n2nccn2)c(Cl)c1.

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

The InChIKey is ZRIIXDJLZZVOTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11ClF5N7O3/c1-32-15(18(34)30-9-7-11(21)17(27-8-9)33-28-5-6-29-33)13(19(22,23)24)14(31-32)10-3-2-4-12-16(10)36-20(25,26)35-12/h2-8H,1H3,(H,30,34).

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

N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-methyl-4-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 527.80 g/mol, XLogP of 4.31, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-methyl-4-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 171093698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).