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

C22H28ClF3N4O — CID 136853455

IUPAC(5S,7S)-5-(4-chlorophenyl)-7-(trifluoromethyl)-N-(2,4,4-trimethylpentan-2-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCC(C)(C)CC(C)(C)NC(=O)c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1ccc(Cl)cc1)N2
InChIInChI=1S/C22H28ClF3N4O/c1-20(2,3)12-21(4,5)28-19(31)16-11-18-27-15(13-6-8-14(23)9-7-13)10-17(22(24,25)26)30(18)29-16/h6-9,11,15,17,27H,10,12H2,1-5H3,(H,28,31)/t15-,17-/m0/s1
InChIKeyCXIDQRSYDVIXSX-RDJZCZTQSA-N
MW456.94 g/mol
LogP6.14
Rot. Bonds4

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

(5S,7S)-5-(4-chlorophenyl)-7-(trifluoromethyl)-N-(2,4,4-trimethylpentan-2-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 136853455) has the molecular formula C22H28ClF3N4O and a molecular weight of 456.94 g/mol. Its IUPAC name is (5S,7S)-5-(4-chlorophenyl)-7-(trifluoromethyl)-N-(2,4,4-trimethylpentan-2-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name(5S,7S)-5-(4-chlorophenyl)-7-(trifluoromethyl)-N-(2,4,4-trimethylpentan-2-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID136853455
Molecular FormulaC22H28ClF3N4O
Molecular Weight456.94 g/mol
Exact Mass456.19
IUPAC Name(5S,7S)-5-(4-chlorophenyl)-7-(trifluoromethyl)-N-(2,4,4-trimethylpentan-2-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCC(C)(C)CC(C)(C)NC(=O)c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1ccc(Cl)cc1)N2
InChIInChI=1S/C22H28ClF3N4O/c1-20(2,3)12-21(4,5)28-19(31)16-11-18-27-15(13-6-8-14(23)9-7-13)10-17(22(24,25)26)30(18)29-16/h6-9,11,15,17,27H,10,12H2,1-5H3,(H,28,31)/t15-,17-/m0/s1
InChIKeyCXIDQRSYDVIXSX-RDJZCZTQSA-N
XLogP6.14
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.94
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (5S,7S)-5-(4-chlorophenyl)-7-(trifluoromethyl)-N-(2,4,4-trimethylpentan-2-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide with MolForge

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Related Compounds

5-(4-methylphenyl)-7-(trifluoromethyl)-N-(2,4,4-trimethylpentan-2-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 3608015
(5R,7S)-5-(4-methylphenyl)-7-(trifluoromethyl)-N-(2,4,4-trimethylpentan-2-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 136853361
5-(1,3-benzodioxol-5-yl)-7-(trifluoromethyl)-N-(2,4,4-trimethylpentan-2-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 4198935
5-(4-chlorophenyl)-N-(2-methoxyethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 3845855
(5R,7S)-5-(4-chlorophenyl)-N-(4-ethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1367977
(5R,7S)-N-benzyl-5-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1013865
(5R,7S)-5-(4-chlorophenyl)-N-(2-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 136853440
(5R,7R)-N-(4-chlorophenyl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 136852938
(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,7S)-5-(4-chlorophenyl)-7-(trifluoromethyl)-N-(3,4,5-trimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1223469
N-(3-chlorophenyl)-5-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 4197987
(5S,7S)-5-(4-bromophenyl)-N-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 994694

Frequently Asked Questions

What is the IUPAC name of (5S,7S)-5-(4-chlorophenyl)-7-(trifluoromethyl)-N-(2,4,4-trimethylpentan-2-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of (5S,7S)-5-(4-chlorophenyl)-7-(trifluoromethyl)-N-(2,4,4-trimethylpentan-2-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 136853455) is (5S,7S)-5-(4-chlorophenyl)-7-(trifluoromethyl)-N-(2,4,4-trimethylpentan-2-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for (5S,7S)-5-(4-chlorophenyl)-7-(trifluoromethyl)-N-(2,4,4-trimethylpentan-2-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for (5S,7S)-5-(4-chlorophenyl)-7-(trifluoromethyl)-N-(2,4,4-trimethylpentan-2-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is CC(C)(C)CC(C)(C)NC(=O)c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1ccc(Cl)cc1)N2.
What is the InChIKey of (5S,7S)-5-(4-chlorophenyl)-7-(trifluoromethyl)-N-(2,4,4-trimethylpentan-2-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is CXIDQRSYDVIXSX-RDJZCZTQSA-N. The full InChI is InChI=1S/C22H28ClF3N4O/c1-20(2,3)12-21(4,5)28-19(31)16-11-18-27-15(13-6-8-14(23)9-7-13)10-17(22(24,25)26)30(18)29-16/h6-9,11,15,17,27H,10,12H2,1-5H3,(H,28,31)/t15-,17-/m0/s1.
What are the key properties of (5S,7S)-5-(4-chlorophenyl)-7-(trifluoromethyl)-N-(2,4,4-trimethylpentan-2-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
(5S,7S)-5-(4-chlorophenyl)-7-(trifluoromethyl)-N-(2,4,4-trimethylpentan-2-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 456.94 g/mol, XLogP of 6.14, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7S)-5-(4-chlorophenyl)-7-(trifluoromethyl)-N-(2,4,4-trimethylpentan-2-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 136853455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).