(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

C23H31F3N4O — CID 136853361

IUPAC(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
SMILESCc1ccc([C@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)NC(C)(C)CC(C)(C)C)cc3N2)cc1
InChIInChI=1S/C23H31F3N4O/c1-14-7-9-15(10-8-14)16-11-18(23(24,25)26)30-19(27-16)12-17(29-30)20(31)28-22(5,6)13-21(2,3)4/h7-10,12,16,18,27H,11,13H2,1-6H3,(H,28,31)/t16-,18+/m1/s1
InChIKeyILFZSDGQNVHWQB-AEFFLSMTSA-N
MW436.52 g/mol
LogP5.80
Rot. Bonds4

About (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

(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 (PubChem CID 136853361) has the molecular formula C23H31F3N4O and a molecular weight of 436.52 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID136853361
Molecular FormulaC23H31F3N4O
Molecular Weight436.52 g/mol
Exact Mass436.24
IUPAC Name(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
SMILESCc1ccc([C@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)NC(C)(C)CC(C)(C)C)cc3N2)cc1
InChIInChI=1S/C23H31F3N4O/c1-14-7-9-15(10-8-14)16-11-18(23(24,25)26)30-19(27-16)12-17(29-30)20(31)28-22(5,6)13-21(2,3)4/h7-10,12,16,18,27H,11,13H2,1-6H3,(H,28,31)/t16-,18+/m1/s1
InChIKeyILFZSDGQNVHWQB-AEFFLSMTSA-N
XLogP5.80
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.52
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (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 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
(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
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
(5S,7S)-5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 759699
(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,7S)-5-(4-bromophenyl)-N-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 994657
(5S,7R)-N-(2,6-dichlorophenyl)-5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 136772317
(5S,7S)-N-(3,4-dimethylphenyl)-5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 136853306
5-(4-methylphenyl)-N-(2-phenylethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 3134040
(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-fluorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbohydrazide
CID 1257660
(5S,7R)-5-(4-fluorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbohydrazide
CID 1257661

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ccc([C@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)NC(C)(C)CC(C)(C)C)cc3N2)cc1.
What is the InChIKey of (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?
The InChIKey is ILFZSDGQNVHWQB-AEFFLSMTSA-N. The full InChI is InChI=1S/C23H31F3N4O/c1-14-7-9-15(10-8-14)16-11-18(23(24,25)26)30-19(27-16)12-17(29-30)20(31)28-22(5,6)13-21(2,3)4/h7-10,12,16,18,27H,11,13H2,1-6H3,(H,28,31)/t16-,18+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 436.52 g/mol, XLogP of 5.80, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 136853361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).