5-(1,3-benzodioxol-5-yl)-N-(4-chlorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

C21H12ClF3N4O3 — CID 2979891

IUPAC5-(1,3-benzodioxol-5-yl)-N-(4-chlorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1)c1cc2nc(-c3ccc4c(c3)OCO4)cc(C(F)(F)F)n2n1
InChIInChI=1S/C21H12ClF3N4O3/c22-12-2-4-13(5-3-12)26-20(30)15-9-19-27-14(8-18(21(23,24)25)29(19)28-15)11-1-6-16-17(7-11)32-10-31-16/h1-9H,10H2,(H,26,30)
InChIKeyYSYYYGGJBKUCLC-UHFFFAOYSA-N
MW460.80 g/mol
LogP5.05
Rot. Bonds3

About 5-(1,3-benzodioxol-5-yl)-N-(4-chlorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

5-(1,3-benzodioxol-5-yl)-N-(4-chlorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 2979891) has the molecular formula C21H12ClF3N4O3 and a molecular weight of 460.80 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-yl)-N-(4-chlorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-yl)-N-(4-chlorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID2979891
Molecular FormulaC21H12ClF3N4O3
Molecular Weight460.80 g/mol
Exact Mass460.06
IUPAC Name5-(1,3-benzodioxol-5-yl)-N-(4-chlorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1)c1cc2nc(-c3ccc4c(c3)OCO4)cc(C(F)(F)F)n2n1
InChIInChI=1S/C21H12ClF3N4O3/c22-12-2-4-13(5-3-12)26-20(30)15-9-19-27-14(8-18(21(23,24)25)29(19)28-15)11-1-6-16-17(7-11)32-10-31-16/h1-9H,10H2,(H,26,30)
InChIKeyYSYYYGGJBKUCLC-UHFFFAOYSA-N
XLogP5.05
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.80
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-(1,3-benzodioxol-5-yl)-N-(2,5-dimethylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 15993809
N-(6-acetyl-1,3-benzodioxol-5-yl)-5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1256736
5-(1,3-benzodioxol-5-yl)-N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 2237195
5-(1,3-benzodioxol-5-yl)-N-(2-morpholin-4-ylethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1124578
N-(3-acetylphenyl)-5-(4-chlorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1113984
5-(3,4-dichlorophenyl)-N-[4-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 5123875
5-(4-bromophenyl)-N-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1111207
N-(1,3-benzodioxol-4-yl)-5-(4-bromophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1111187
5-(4-chlorophenyl)-N-(2-chloro-3-pyridinyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1113970
N-(1,3-benzodioxol-5-yl)-3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1002815
1,3-benzodioxol-5-amine;5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 171932564
N-(2-bromo-4,6-difluorophenyl)-5-(4-chlorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 3124939

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-yl)-N-(4-chlorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of 5-(1,3-benzodioxol-5-yl)-N-(4-chlorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 2979891) is 5-(1,3-benzodioxol-5-yl)-N-(4-chlorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for 5-(1,3-benzodioxol-5-yl)-N-(4-chlorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for 5-(1,3-benzodioxol-5-yl)-N-(4-chlorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is O=C(Nc1ccc(Cl)cc1)c1cc2nc(-c3ccc4c(c3)OCO4)cc(C(F)(F)F)n2n1.
What is the InChIKey of 5-(1,3-benzodioxol-5-yl)-N-(4-chlorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is YSYYYGGJBKUCLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12ClF3N4O3/c22-12-2-4-13(5-3-12)26-20(30)15-9-19-27-14(8-18(21(23,24)25)29(19)28-15)11-1-6-16-17(7-11)32-10-31-16/h1-9H,10H2,(H,26,30).
What are the key properties of 5-(1,3-benzodioxol-5-yl)-N-(4-chlorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
5-(1,3-benzodioxol-5-yl)-N-(4-chlorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 460.80 g/mol, XLogP of 5.05, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-yl)-N-(4-chlorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 2979891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).