(5S,7S)-N-(2-methylsulfanylphenyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide

C21H19F3N4OS — CID 1012879

IUPAC(5S,7S)-N-(2-methylsulfanylphenyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCSc1ccccc1NC(=O)c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1ccccc1)N2
InChIInChI=1S/C21H19F3N4OS/c1-30-17-10-6-5-9-14(17)26-20(29)16-12-19-25-15(13-7-3-2-4-8-13)11-18(21(22,23)24)28(19)27-16/h2-10,12,15,18,25H,11H2,1H3,(H,26,29)/t15-,18-/m0/s1
InChIKeyMEDGTNVTZGDPBK-YJBOKZPZSA-N
MW432.47 g/mol
LogP5.52
Rot. Bonds4

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

(5S,7S)-N-(2-methylsulfanylphenyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 1012879) has the molecular formula C21H19F3N4OS and a molecular weight of 432.47 g/mol. Its IUPAC name is (5S,7S)-N-(2-methylsulfanylphenyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name(5S,7S)-N-(2-methylsulfanylphenyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID1012879
Molecular FormulaC21H19F3N4OS
Molecular Weight432.47 g/mol
Exact Mass432.12
IUPAC Name(5S,7S)-N-(2-methylsulfanylphenyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCSc1ccccc1NC(=O)c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1ccccc1)N2
InChIInChI=1S/C21H19F3N4OS/c1-30-17-10-6-5-9-14(17)26-20(29)16-12-19-25-15(13-7-3-2-4-8-13)11-18(21(22,23)24)28(19)27-16/h2-10,12,15,18,25H,11H2,1H3,(H,26,29)/t15-,18-/m0/s1
InChIKeyMEDGTNVTZGDPBK-YJBOKZPZSA-N
XLogP5.52
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.47
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-phenyl-N-propan-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 2973842
(5R,7S)-5-(4-chlorophenyl)-N-(2-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 136853440
(5R,7S)-N-(2-chlorophenyl)-5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 136853341
ethyl 2-[[(5S,7R)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoate
CID 136772183
(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)-5-phenyl-N-[(1S)-1-phenylethyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 136857118
(5S,7R)-N-(3,4-dichlorophenyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1368898
(5S,7R)-5-(4-bromophenyl)-N-(2-ethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1223609
(5S,7R)-N-(3-chlorophenyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1012914
(5S,7S)-N-(2-bromo-4,6-difluorophenyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1013765
(5R,7S)-5-(4-chlorophenyl)-N-(2,3-dimethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 136853436
(5R,7R)-N-(5-methyl-2-phenylpyrazol-3-yl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 136791801

Frequently Asked Questions

What is the IUPAC name of (5S,7S)-N-(2-methylsulfanylphenyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of (5S,7S)-N-(2-methylsulfanylphenyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 1012879) is (5S,7S)-N-(2-methylsulfanylphenyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for (5S,7S)-N-(2-methylsulfanylphenyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for (5S,7S)-N-(2-methylsulfanylphenyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is CSc1ccccc1NC(=O)c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1ccccc1)N2.
What is the InChIKey of (5S,7S)-N-(2-methylsulfanylphenyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is MEDGTNVTZGDPBK-YJBOKZPZSA-N. The full InChI is InChI=1S/C21H19F3N4OS/c1-30-17-10-6-5-9-14(17)26-20(29)16-12-19-25-15(13-7-3-2-4-8-13)11-18(21(22,23)24)28(19)27-16/h2-10,12,15,18,25H,11H2,1H3,(H,26,29)/t15-,18-/m0/s1.
What are the key properties of (5S,7S)-N-(2-methylsulfanylphenyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
(5S,7S)-N-(2-methylsulfanylphenyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 432.47 g/mol, XLogP of 5.52, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7S)-N-(2-methylsulfanylphenyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 1012879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).