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

C21H17Cl2F3N4O — CID 136772317

IUPAC(5S,7R)-N-(2,6-dichlorophenyl)-5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(C(=O)Nc4c(Cl)cccc4Cl)cc3N2)cc1
InChIInChI=1S/C21H17Cl2F3N4O/c1-11-5-7-12(8-6-11)15-9-17(21(24,25)26)30-18(27-15)10-16(29-30)20(31)28-19-13(22)3-2-4-14(19)23/h2-8,10,15,17,27H,9H2,1H3,(H,28,31)/t15-,17+/m0/s1
InChIKeyBXACOZOCTMIUEI-DOTOQJQBSA-N
MW469.29 g/mol
LogP6.41
Rot. Bonds3

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

(5S,7R)-N-(2,6-dichlorophenyl)-5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 136772317) has the molecular formula C21H17Cl2F3N4O and a molecular weight of 469.29 g/mol. Its IUPAC name is (5S,7R)-N-(2,6-dichlorophenyl)-5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name(5S,7R)-N-(2,6-dichlorophenyl)-5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID136772317
Molecular FormulaC21H17Cl2F3N4O
Molecular Weight469.29 g/mol
Exact Mass468.07
IUPAC Name(5S,7R)-N-(2,6-dichlorophenyl)-5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(C(=O)Nc4c(Cl)cccc4Cl)cc3N2)cc1
InChIInChI=1S/C21H17Cl2F3N4O/c1-11-5-7-12(8-6-11)15-9-17(21(24,25)26)30-18(27-15)10-16(29-30)20(31)28-19-13(22)3-2-4-14(19)23/h2-8,10,15,17,27H,9H2,1H3,(H,28,31)/t15-,17+/m0/s1
InChIKeyBXACOZOCTMIUEI-DOTOQJQBSA-N
XLogP6.41
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.29
LogP ≤ 56.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(5R,7S)-N-(2-chlorophenyl)-5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 136853341
(5R,7R)-N-(3,5-dimethylphenyl)-5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 136853331
(5S,7R)-N-[2-chloro-5-(trifluoromethyl)phenyl]-5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 2267279
(5S,7S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 2267277
(5S,7R)-5-(4-methylphenyl)-7-(trifluoromethyl)-N-[2-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 136853124
(5S,7S)-5-(4-bromophenyl)-N-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 994657
(5S,7S)-N-(3,4-dimethylphenyl)-5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 136853306
(5R,7S)-N-[3-[(1R)-1-hydroxyethyl]phenyl]-5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 135593637
(5S,7S)-N-[3-[(1R)-1-hydroxyethyl]phenyl]-5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 135726019
(5S,7S)-N-(3-chloro-4-methoxyphenyl)-5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 136853318
(5S,7S)-5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 759699
(5R,7S)-N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1226148

Frequently Asked Questions

What is the IUPAC name of (5S,7R)-N-(2,6-dichlorophenyl)-5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of (5S,7R)-N-(2,6-dichlorophenyl)-5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 136772317) is (5S,7R)-N-(2,6-dichlorophenyl)-5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for (5S,7R)-N-(2,6-dichlorophenyl)-5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for (5S,7R)-N-(2,6-dichlorophenyl)-5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is Cc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(C(=O)Nc4c(Cl)cccc4Cl)cc3N2)cc1.
What is the InChIKey of (5S,7R)-N-(2,6-dichlorophenyl)-5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is BXACOZOCTMIUEI-DOTOQJQBSA-N. The full InChI is InChI=1S/C21H17Cl2F3N4O/c1-11-5-7-12(8-6-11)15-9-17(21(24,25)26)30-18(27-15)10-16(29-30)20(31)28-19-13(22)3-2-4-14(19)23/h2-8,10,15,17,27H,9H2,1H3,(H,28,31)/t15-,17+/m0/s1.
What are the key properties of (5S,7R)-N-(2,6-dichlorophenyl)-5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
(5S,7R)-N-(2,6-dichlorophenyl)-5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 469.29 g/mol, XLogP of 6.41, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7R)-N-(2,6-dichlorophenyl)-5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 136772317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).