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

C19H11ClF6N4O3 — CID 171093838

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

3-(5-chloro-1,3-benzodioxol-4-yl)-1-methyl-4-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-5-carboxamide (PubChem CID 171093838) has the molecular formula C19H11ClF6N4O3 and a molecular weight of 492.76 g/mol. Its IUPAC name is 3-(5-chloro-1,3-benzodioxol-4-yl)-1-methyl-4-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 3-(5-chloro-1,3-benzodioxol-4-yl)-1-methyl-4-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-5-carboxamide
• PubChem CID: 171093838
• Molecular Formula: C19H11ClF6N4O3
• Molecular Weight: 492.76 g/mol
• Exact Mass: 492.04
• IUPAC Name: 3-(5-chloro-1,3-benzodioxol-4-yl)-1-methyl-4-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-5-carboxamide
• SMILES: Cn1nc(-c2c(Cl)ccc3c2OCO3)c(C(F)(F)F)c1C(=O)Nc1ccnc(C(F)(F)F)c1
• InChI: InChI=1S/C19H11ClF6N4O3/c1-30-15(17(31)28-8-4-5-27-11(6-8)18(21,22)23)13(19(24,25)26)14(29-30)12-9(20)2-3-10-16(12)33-7-32-10/h2-6H,7H2,1H3,(H,27,28,31)
• InChIKey: KNJRCPGRQADDJL-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.76
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-(5-chloro-1,3-benzodioxol-4-yl)-1-methyl-4-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-5-carboxamide (CID 171093838) is 3-(5-chloro-1,3-benzodioxol-4-yl)-1-methyl-4-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-5-carboxamide.

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

The canonical SMILES for 3-(5-chloro-1,3-benzodioxol-4-yl)-1-methyl-4-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-5-carboxamide is Cn1nc(-c2c(Cl)ccc3c2OCO3)c(C(F)(F)F)c1C(=O)Nc1ccnc(C(F)(F)F)c1.

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

The InChIKey is KNJRCPGRQADDJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11ClF6N4O3/c1-30-15(17(31)28-8-4-5-27-11(6-8)18(21,22)23)13(19(24,25)26)14(29-30)12-9(20)2-3-10-16(12)33-7-32-10/h2-6H,7H2,1H3,(H,27,28,31).

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

3-(5-chloro-1,3-benzodioxol-4-yl)-1-methyl-4-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-5-carboxamide has a molecular weight of 492.76 g/mol, XLogP of 5.15, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(5-chloro-1,3-benzodioxol-4-yl)-1-methyl-4-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-5-carboxamide is sourced from PubChem (CID 171093838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).