(5R,7S)-N-(2-chlorophenyl)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide

C22H20ClF3N4O3 — CID 136853509

IUPAC(5R,7S)-N-(2-chlorophenyl)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCOc1ccc([C@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)Nc4ccccc4Cl)cc3N2)cc1OC
InChIInChI=1S/C22H20ClF3N4O3/c1-32-17-8-7-12(9-18(17)33-2)15-10-19(22(24,25)26)30-20(27-15)11-16(29-30)21(31)28-14-6-4-3-5-13(14)23/h3-9,11,15,19,27H,10H2,1-2H3,(H,28,31)/t15-,19+/m1/s1
InChIKeyLVFLAGQWYLUHLN-BEFAXECRSA-N
MW480.87 g/mol
LogP5.47
Rot. Bonds5

About (5R,7S)-N-(2-chlorophenyl)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide

(5R,7S)-N-(2-chlorophenyl)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 136853509) has the molecular formula C22H20ClF3N4O3 and a molecular weight of 480.87 g/mol. Its IUPAC name is (5R,7S)-N-(2-chlorophenyl)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name(5R,7S)-N-(2-chlorophenyl)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID136853509
Molecular FormulaC22H20ClF3N4O3
Molecular Weight480.87 g/mol
Exact Mass480.12
IUPAC Name(5R,7S)-N-(2-chlorophenyl)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCOc1ccc([C@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)Nc4ccccc4Cl)cc3N2)cc1OC
InChIInChI=1S/C22H20ClF3N4O3/c1-32-17-8-7-12(9-18(17)33-2)15-10-19(22(24,25)26)30-20(27-15)11-16(29-30)21(31)28-14-6-4-3-5-13(14)23/h3-9,11,15,19,27H,10H2,1-2H3,(H,28,31)/t15-,19+/m1/s1
InChIKeyLVFLAGQWYLUHLN-BEFAXECRSA-N
XLogP5.47
TPSA77.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.87
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(5S,7S)-5-(3,4-dimethoxyphenyl)-N-(2,3-dimethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 136853515
(5S,7R)-N-(2,5-dimethoxyphenyl)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 136852956
(5R,7S)-N-(2-chlorophenyl)-5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 136853341
N-(3-chloro-4-methylphenyl)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 4608746
N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 2984476
(5S,7R)-N-(2,5-dimethoxyphenyl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1259045
(5R,7R)-N-(3,4-dimethoxyphenyl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 136726970
(5R,7S)-N-(2,5-dichlorophenyl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 136852944
(5R,7S)-N-(2,3-dihydro-1H-inden-5-yl)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 136853465
(5S,7R)-N-(3-chloro-4-methoxyphenyl)-5-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 136853401
(5S,7S)-5-(3,4-dimethoxyphenyl)-N-[(4-methoxyphenyl)methyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1126960
N-(3-chloro-4-methoxyphenyl)-5-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 3625074

Frequently Asked Questions

What is the IUPAC name of (5R,7S)-N-(2-chlorophenyl)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of (5R,7S)-N-(2-chlorophenyl)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 136853509) is (5R,7S)-N-(2-chlorophenyl)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for (5R,7S)-N-(2-chlorophenyl)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for (5R,7S)-N-(2-chlorophenyl)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is COc1ccc([C@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)Nc4ccccc4Cl)cc3N2)cc1OC.
What is the InChIKey of (5R,7S)-N-(2-chlorophenyl)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is LVFLAGQWYLUHLN-BEFAXECRSA-N. The full InChI is InChI=1S/C22H20ClF3N4O3/c1-32-17-8-7-12(9-18(17)33-2)15-10-19(22(24,25)26)30-20(27-15)11-16(29-30)21(31)28-14-6-4-3-5-13(14)23/h3-9,11,15,19,27H,10H2,1-2H3,(H,28,31)/t15-,19+/m1/s1.
What are the key properties of (5R,7S)-N-(2-chlorophenyl)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
(5R,7S)-N-(2-chlorophenyl)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 480.87 g/mol, XLogP of 5.47, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7S)-N-(2-chlorophenyl)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 136853509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).