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

C22H20ClF3N4O — CID 136853436

IUPAC(5R,7S)-5-(4-chlorophenyl)-N-(2,3-dimethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCc1cccc(NC(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@H](c2ccc(Cl)cc2)N3)c1C
InChIInChI=1S/C22H20ClF3N4O/c1-12-4-3-5-16(13(12)2)28-21(31)18-11-20-27-17(14-6-8-15(23)9-7-14)10-19(22(24,25)26)30(20)29-18/h3-9,11,17,19,27H,10H2,1-2H3,(H,28,31)/t17-,19+/m1/s1
InChIKeyODJFFUZSLVHOPT-MJGOQNOKSA-N
MW448.88 g/mol
LogP6.07
Rot. Bonds3

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

(5R,7S)-5-(4-chlorophenyl)-N-(2,3-dimethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 136853436) has the molecular formula C22H20ClF3N4O and a molecular weight of 448.88 g/mol. Its IUPAC name is (5R,7S)-5-(4-chlorophenyl)-N-(2,3-dimethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name(5R,7S)-5-(4-chlorophenyl)-N-(2,3-dimethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID136853436
Molecular FormulaC22H20ClF3N4O
Molecular Weight448.88 g/mol
Exact Mass448.13
IUPAC Name(5R,7S)-5-(4-chlorophenyl)-N-(2,3-dimethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCc1cccc(NC(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@H](c2ccc(Cl)cc2)N3)c1C
InChIInChI=1S/C22H20ClF3N4O/c1-12-4-3-5-16(13(12)2)28-21(31)18-11-20-27-17(14-6-8-15(23)9-7-14)10-19(22(24,25)26)30(20)29-18/h3-9,11,17,19,27H,10H2,1-2H3,(H,28,31)/t17-,19+/m1/s1
InChIKeyODJFFUZSLVHOPT-MJGOQNOKSA-N
XLogP6.07
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.88
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(5R,7S)-5-(4-chlorophenyl)-N-(2-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 136853440
(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
(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)-5-(4-chlorophenyl)-N-(3,4-dimethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 136853394
(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,7R)-N-(2,6-dichlorophenyl)-5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 136772317
(5R,7R)-N-(4-chlorophenyl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 136852938
(5R,7S)-5-(4-chlorophenyl)-N-[3-[(1S)-1-hydroxyethyl]phenyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 135885982
(5S,7S)-5-(4-bromophenyl)-N-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 994694
(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)-5-(4-chlorophenyl)-N-(4-ethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1367977
N-(2,4-dichlorophenyl)-5-(3,4-dichlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 3727643

Frequently Asked Questions

What is the IUPAC name of (5R,7S)-5-(4-chlorophenyl)-N-(2,3-dimethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of (5R,7S)-5-(4-chlorophenyl)-N-(2,3-dimethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 136853436) is (5R,7S)-5-(4-chlorophenyl)-N-(2,3-dimethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for (5R,7S)-5-(4-chlorophenyl)-N-(2,3-dimethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for (5R,7S)-5-(4-chlorophenyl)-N-(2,3-dimethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is Cc1cccc(NC(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@H](c2ccc(Cl)cc2)N3)c1C.
What is the InChIKey of (5R,7S)-5-(4-chlorophenyl)-N-(2,3-dimethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is ODJFFUZSLVHOPT-MJGOQNOKSA-N. The full InChI is InChI=1S/C22H20ClF3N4O/c1-12-4-3-5-16(13(12)2)28-21(31)18-11-20-27-17(14-6-8-15(23)9-7-14)10-19(22(24,25)26)30(20)29-18/h3-9,11,17,19,27H,10H2,1-2H3,(H,28,31)/t17-,19+/m1/s1.
What are the key properties of (5R,7S)-5-(4-chlorophenyl)-N-(2,3-dimethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
(5R,7S)-5-(4-chlorophenyl)-N-(2,3-dimethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 448.88 g/mol, XLogP of 6.07, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7S)-5-(4-chlorophenyl)-N-(2,3-dimethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 136853436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).