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

C22H14ClF3N4O3 — CID 3629080

IUPAC5-(1,3-benzodioxol-5-yl)-N-[(3-chlorophenyl)methyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESO=C(NCc1cccc(Cl)c1)c1cc2nc(-c3ccc4c(c3)OCO4)cc(C(F)(F)F)n2n1
InChIInChI=1S/C22H14ClF3N4O3/c23-14-3-1-2-12(6-14)10-27-21(31)16-9-20-28-15(8-19(22(24,25)26)30(20)29-16)13-4-5-17-18(7-13)33-11-32-17/h1-9H,10-11H2,(H,27,31)
InChIKeySPNRIVMJCOXUNX-UHFFFAOYSA-N
MW474.83 g/mol
LogP4.73
Rot. Bonds4

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

5-(1,3-benzodioxol-5-yl)-N-[(3-chlorophenyl)methyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 3629080) has the molecular formula C22H14ClF3N4O3 and a molecular weight of 474.83 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-yl)-N-[(3-chlorophenyl)methyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-yl)-N-[(3-chlorophenyl)methyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID3629080
Molecular FormulaC22H14ClF3N4O3
Molecular Weight474.83 g/mol
Exact Mass474.07
IUPAC Name5-(1,3-benzodioxol-5-yl)-N-[(3-chlorophenyl)methyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESO=C(NCc1cccc(Cl)c1)c1cc2nc(-c3ccc4c(c3)OCO4)cc(C(F)(F)F)n2n1
InChIInChI=1S/C22H14ClF3N4O3/c23-14-3-1-2-12(6-14)10-27-21(31)16-9-20-28-15(8-19(22(24,25)26)30(20)29-16)13-4-5-17-18(7-13)33-11-32-17/h1-9H,10-11H2,(H,27,31)
InChIKeySPNRIVMJCOXUNX-UHFFFAOYSA-N
XLogP4.73
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.83
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-(3,4-dimethoxyphenyl)-2-(hexahydropyrrolo[1,2-a]pyrazin-2(1H)-ylcarbonyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 4431057
3-chloro-N-cyclohexyl-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1113884
5-(1,3-benzodioxol-5-yl)-N-(2-furanylmethyl)-7-(trifluoromethyl)-2-pyrazolo[1,5-a]pyrimidinecarboxamide
CID 645580
N-(2,3-dichlorophenyl)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 4578483
N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethyl-imidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-2,2-difluoro-2-phenyl-acetamide
CID 135217201
N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]benzamide
CID 135217206
5-(1,3-benzodioxol-5-yl)-N-cyclopentyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 652094
5-(3,4-dimethoxyphenyl)-N-(furan-2-ylmethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1110965
5-(3,4-Dimethoxyphenyl)-2-(1-piperidinylcarbonyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 1370112
N-(1,3-benzodioxol-5-ylmethyl)-6-bromopyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 2240578
Ethyl 1-{[5-(1,3-benzodioxol-5-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]carbonyl}-3-piperidinecarboxylate
CID 2982704
5-(1,3-benzodioxol-5-yl)-N-(3-methylphenyl)-7-(trifluoromethyl)-1,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 3245062

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-yl)-N-[(3-chlorophenyl)methyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of 5-(1,3-benzodioxol-5-yl)-N-[(3-chlorophenyl)methyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 3629080) is 5-(1,3-benzodioxol-5-yl)-N-[(3-chlorophenyl)methyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for 5-(1,3-benzodioxol-5-yl)-N-[(3-chlorophenyl)methyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for 5-(1,3-benzodioxol-5-yl)-N-[(3-chlorophenyl)methyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is O=C(NCc1cccc(Cl)c1)c1cc2nc(-c3ccc4c(c3)OCO4)cc(C(F)(F)F)n2n1.
What is the InChIKey of 5-(1,3-benzodioxol-5-yl)-N-[(3-chlorophenyl)methyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is SPNRIVMJCOXUNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClF3N4O3/c23-14-3-1-2-12(6-14)10-27-21(31)16-9-20-28-15(8-19(22(24,25)26)30(20)29-16)13-4-5-17-18(7-13)33-11-32-17/h1-9H,10-11H2,(H,27,31).
What are the key properties of 5-(1,3-benzodioxol-5-yl)-N-[(3-chlorophenyl)methyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
5-(1,3-benzodioxol-5-yl)-N-[(3-chlorophenyl)methyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 474.83 g/mol, XLogP of 4.73, 4 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-[(3-chlorophenyl)methyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 3629080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).