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

C21H18ClF3N4O — CID 1126619

IUPAC(5R,7R)-N-[(4-chlorophenyl)methyl]-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESO=C(NCc1ccc(Cl)cc1)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1ccccc1)N2
InChIInChI=1S/C21H18ClF3N4O/c22-15-8-6-13(7-9-15)12-26-20(30)17-11-19-27-16(14-4-2-1-3-5-14)10-18(21(23,24)25)29(19)28-17/h1-9,11,16,18,27H,10,12H2,(H,26,30)/t16-,18-/m1/s1
InChIKeySRBPZOCFAMXIDZ-SJLPKXTDSA-N
MW434.85 g/mol
LogP5.13
Rot. Bonds4

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

(5R,7R)-N-[(4-chlorophenyl)methyl]-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 1126619) has the molecular formula C21H18ClF3N4O and a molecular weight of 434.85 g/mol. Its IUPAC name is (5R,7R)-N-[(4-chlorophenyl)methyl]-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name(5R,7R)-N-[(4-chlorophenyl)methyl]-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID1126619
Molecular FormulaC21H18ClF3N4O
Molecular Weight434.85 g/mol
Exact Mass434.11
IUPAC Name(5R,7R)-N-[(4-chlorophenyl)methyl]-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESO=C(NCc1ccc(Cl)cc1)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1ccccc1)N2
InChIInChI=1S/C21H18ClF3N4O/c22-15-8-6-13(7-9-15)12-26-20(30)17-11-19-27-16(14-4-2-1-3-5-14)10-18(21(23,24)25)29(19)28-17/h1-9,11,16,18,27H,10,12H2,(H,26,30)/t16-,18-/m1/s1
InChIKeySRBPZOCFAMXIDZ-SJLPKXTDSA-N
XLogP5.13
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.85
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(5R,7S)-N-benzyl-5-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1013865
(5R,7R)-N-benzyl-5-(3,4-dichlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1127650
1-benzyl-3-[[(5R,7S)-5-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiourea
CID 136737204
(5S,7S)-N-(1,3-benzodioxol-5-ylmethyl)-5-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 136853446
5-(4-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 3133809
5-(4-chlorophenyl)-N-(2-methoxyethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 3845855
(5S,7R)-N-(3-chlorophenyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1012914
(5R,7S)-5-(4-chlorophenyl)-N-(4-ethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1367977
(5S,7R)-N-(3,4-dichlorophenyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1368898
(5S,7S)-5-(4-chlorophenyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1141586
(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)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1141613

Frequently Asked Questions

What is the IUPAC name of (5R,7R)-N-[(4-chlorophenyl)methyl]-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of (5R,7R)-N-[(4-chlorophenyl)methyl]-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 1126619) is (5R,7R)-N-[(4-chlorophenyl)methyl]-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for (5R,7R)-N-[(4-chlorophenyl)methyl]-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for (5R,7R)-N-[(4-chlorophenyl)methyl]-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is O=C(NCc1ccc(Cl)cc1)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1ccccc1)N2.
What is the InChIKey of (5R,7R)-N-[(4-chlorophenyl)methyl]-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is SRBPZOCFAMXIDZ-SJLPKXTDSA-N. The full InChI is InChI=1S/C21H18ClF3N4O/c22-15-8-6-13(7-9-15)12-26-20(30)17-11-19-27-16(14-4-2-1-3-5-14)10-18(21(23,24)25)29(19)28-17/h1-9,11,16,18,27H,10,12H2,(H,26,30)/t16-,18-/m1/s1.
What are the key properties of (5R,7R)-N-[(4-chlorophenyl)methyl]-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
(5R,7R)-N-[(4-chlorophenyl)methyl]-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 434.85 g/mol, XLogP of 5.13, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7R)-N-[(4-chlorophenyl)methyl]-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 1126619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).