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

C20H13ClF3N7O3 — CID 171093663

IUPAC3-(1,3-benzodioxol-4-yl)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-methyl-4-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCn1nc(-c2cccc3c2OCO3)c(C(F)(F)F)c1C(=O)Nc1cnc(-n2nccn2)c(Cl)c1
InChIInChI=1S/C20H13ClF3N7O3/c1-30-16(19(32)28-10-7-12(21)18(25-8-10)31-26-5-6-27-31)14(20(22,23)24)15(29-30)11-3-2-4-13-17(11)34-9-33-13/h2-8H,9H2,1H3,(H,28,32)
InChIKeySTFYETZNQXLGEV-UHFFFAOYSA-N
MW491.82 g/mol
LogP3.72
Rot. Bonds4

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

3-(1,3-benzodioxol-4-yl)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-methyl-4-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 171093663) has the molecular formula C20H13ClF3N7O3 and a molecular weight of 491.82 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-4-yl)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-methyl-4-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-4-yl)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-methyl-4-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID171093663
Molecular FormulaC20H13ClF3N7O3
Molecular Weight491.82 g/mol
Exact Mass491.07
IUPAC Name3-(1,3-benzodioxol-4-yl)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-methyl-4-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCn1nc(-c2cccc3c2OCO3)c(C(F)(F)F)c1C(=O)Nc1cnc(-n2nccn2)c(Cl)c1
InChIInChI=1S/C20H13ClF3N7O3/c1-30-16(19(32)28-10-7-12(21)18(25-8-10)31-26-5-6-27-31)14(20(22,23)24)15(29-30)11-3-2-4-13-17(11)34-9-33-13/h2-8H,9H2,1H3,(H,28,32)
InChIKeySTFYETZNQXLGEV-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 3-(1,3-benzodioxol-4-yl)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-methyl-4-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 3-(1,3-benzodioxol-4-yl)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-methyl-4-(trifluoromethyl)pyrazole-5-carboxamide (CID 171093663) is 3-(1,3-benzodioxol-4-yl)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-methyl-4-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 3-(1,3-benzodioxol-4-yl)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-methyl-4-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 3-(1,3-benzodioxol-4-yl)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-methyl-4-(trifluoromethyl)pyrazole-5-carboxamide is Cn1nc(-c2cccc3c2OCO3)c(C(F)(F)F)c1C(=O)Nc1cnc(-n2nccn2)c(Cl)c1.
What is the InChIKey of 3-(1,3-benzodioxol-4-yl)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-methyl-4-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is STFYETZNQXLGEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClF3N7O3/c1-30-16(19(32)28-10-7-12(21)18(25-8-10)31-26-5-6-27-31)14(20(22,23)24)15(29-30)11-3-2-4-13-17(11)34-9-33-13/h2-8H,9H2,1H3,(H,28,32).
What are the key properties of 3-(1,3-benzodioxol-4-yl)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-methyl-4-(trifluoromethyl)pyrazole-5-carboxamide?
3-(1,3-benzodioxol-4-yl)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-methyl-4-(trifluoromethyl)pyrazole-5-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 3-(1,3-benzodioxol-4-yl)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-methyl-4-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 171093663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).