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

C20H13ClF3N7O3 — CID 171093673

IUPAC5-(1,3-benzodioxol-4-yl)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-methyl-4-(trifluoromethyl)pyrazole-3-carboxamide
SMILESCn1nc(C(=O)Nc2cnc(-n3nccn3)c(Cl)c2)c(C(F)(F)F)c1-c1cccc2c1OCO2
InChIInChI=1S/C20H13ClF3N7O3/c1-30-16(11-3-2-4-13-17(11)34-9-33-13)14(20(22,23)24)15(29-30)19(32)28-10-7-12(21)18(25-8-10)31-26-5-6-27-31/h2-8H,9H2,1H3,(H,28,32)
InChIKeySSTIZDIPIOLBQK-UHFFFAOYSA-N
MW491.82 g/mol
LogP3.72
Rot. Bonds4

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

5-(1,3-benzodioxol-4-yl)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-methyl-4-(trifluoromethyl)pyrazole-3-carboxamide (PubChem CID 171093673) has the molecular formula C20H13ClF3N7O3 and a molecular weight of 491.82 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-4-yl)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-methyl-4-(trifluoromethyl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-(1,3-benzodioxol-4-yl)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-methyl-4-(trifluoromethyl)pyrazole-3-carboxamide
PubChem CID171093673
Molecular FormulaC20H13ClF3N7O3
Molecular Weight491.82 g/mol
Exact Mass491.07
IUPAC Name5-(1,3-benzodioxol-4-yl)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-methyl-4-(trifluoromethyl)pyrazole-3-carboxamide
SMILESCn1nc(C(=O)Nc2cnc(-n3nccn3)c(Cl)c2)c(C(F)(F)F)c1-c1cccc2c1OCO2
InChIInChI=1S/C20H13ClF3N7O3/c1-30-16(11-3-2-4-13-17(11)34-9-33-13)14(20(22,23)24)15(29-30)19(32)28-10-7-12(21)18(25-8-10)31-26-5-6-27-31/h2-8H,9H2,1H3,(H,28,32)
InChIKeySSTIZDIPIOLBQK-UHFFFAOYSA-N
XLogP3.72
TPSA108.98 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.82
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-4-yl)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-methyl-4-(trifluoromethyl)pyrazole-3-carboxamide?
The IUPAC name of 5-(1,3-benzodioxol-4-yl)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-methyl-4-(trifluoromethyl)pyrazole-3-carboxamide (CID 171093673) is 5-(1,3-benzodioxol-4-yl)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-methyl-4-(trifluoromethyl)pyrazole-3-carboxamide.
What is the SMILES notation for 5-(1,3-benzodioxol-4-yl)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-methyl-4-(trifluoromethyl)pyrazole-3-carboxamide?
The canonical SMILES for 5-(1,3-benzodioxol-4-yl)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-methyl-4-(trifluoromethyl)pyrazole-3-carboxamide is Cn1nc(C(=O)Nc2cnc(-n3nccn3)c(Cl)c2)c(C(F)(F)F)c1-c1cccc2c1OCO2.
What is the InChIKey of 5-(1,3-benzodioxol-4-yl)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-methyl-4-(trifluoromethyl)pyrazole-3-carboxamide?
The InChIKey is SSTIZDIPIOLBQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClF3N7O3/c1-30-16(11-3-2-4-13-17(11)34-9-33-13)14(20(22,23)24)15(29-30)19(32)28-10-7-12(21)18(25-8-10)31-26-5-6-27-31/h2-8H,9H2,1H3,(H,28,32).
What are the key properties of 5-(1,3-benzodioxol-4-yl)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-methyl-4-(trifluoromethyl)pyrazole-3-carboxamide?
5-(1,3-benzodioxol-4-yl)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-methyl-4-(trifluoromethyl)pyrazole-3-carboxamide has a molecular weight of 491.82 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-4-yl)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-methyl-4-(trifluoromethyl)pyrazole-3-carboxamide is sourced from PubChem (CID 171093673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).