(5S,7R)-5-(4-bromophenyl)-3-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide

C25H21BrClF3N6O2 — CID 136695599

IUPAC(5S,7R)-5-(4-bromophenyl)-3-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCc1c(NC(=O)c2nn3c(c2Cl)N[C@H](c2ccc(Br)cc2)C[C@@H]3C(F)(F)F)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C25H21BrClF3N6O2/c1-13-20(24(38)36(34(13)2)16-6-4-3-5-7-16)32-23(37)21-19(27)22-31-17(14-8-10-15(26)11-9-14)12-18(25(28,29)30)35(22)33-21/h3-11,17-18,31H,12H2,1-2H3,(H,32,37)/t17-,18+/m0/s1
InChIKeyLDZIFUKCDHKIAW-ZWKOTPCHSA-N
MW609.83 g/mol
LogP6.01
Rot. Bonds4

About (5S,7R)-5-(4-bromophenyl)-3-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide

(5S,7R)-5-(4-bromophenyl)-3-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 136695599) has the molecular formula C25H21BrClF3N6O2 and a molecular weight of 609.83 g/mol. Its IUPAC name is (5S,7R)-5-(4-bromophenyl)-3-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name(5S,7R)-5-(4-bromophenyl)-3-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID136695599
Molecular FormulaC25H21BrClF3N6O2
Molecular Weight609.83 g/mol
Exact Mass608.05
IUPAC Name(5S,7R)-5-(4-bromophenyl)-3-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCc1c(NC(=O)c2nn3c(c2Cl)N[C@H](c2ccc(Br)cc2)C[C@@H]3C(F)(F)F)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C25H21BrClF3N6O2/c1-13-20(24(38)36(34(13)2)16-6-4-3-5-7-16)32-23(37)21-19(27)22-31-17(14-8-10-15(26)11-9-14)12-18(25(28,29)30)35(22)33-21/h3-11,17-18,31H,12H2,1-2H3,(H,32,37)/t17-,18+/m0/s1
InChIKeyLDZIFUKCDHKIAW-ZWKOTPCHSA-N
XLogP6.01
TPSA85.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.83
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(5R,7S)-5-(4-bromophenyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1018827
3-bromo-5-(5-bromofuran-2-yl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 4546660
(5S,7R)-N-benzyl-5-(4-bromophenyl)-3-chloro-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1018794
(5S,7R)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136843417
(5S,7S)-5-(4-bromophenyl)-3-chloro-N-(4-chloro-2,5-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 994708
(5S,7R)-5-(4-bromophenyl)-3-chloro-N-(2-methoxyethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 2166719
3-chloro-N-(4-chlorophenyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 3133669
(5R,7S)-3-chloro-N-(4-chlorophenyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1126571
5-(4-bromophenyl)-3-chloro-N-(4-chloro-2-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 4178744
(5R,7R)-5-(4-bromophenyl)-N-[(2S)-butan-2-yl]-3-chloro-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 994711
[5-(4-bromophenyl)-3-chloro-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 3133889
[(5S,7R)-5-(4-bromophenyl)-3-chloro-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-pyrrolidin-1-ylmethanone
CID 1127632

Frequently Asked Questions

What is the IUPAC name of (5S,7R)-5-(4-bromophenyl)-3-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of (5S,7R)-5-(4-bromophenyl)-3-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 136695599) is (5S,7R)-5-(4-bromophenyl)-3-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for (5S,7R)-5-(4-bromophenyl)-3-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for (5S,7R)-5-(4-bromophenyl)-3-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is Cc1c(NC(=O)c2nn3c(c2Cl)N[C@H](c2ccc(Br)cc2)C[C@@H]3C(F)(F)F)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of (5S,7R)-5-(4-bromophenyl)-3-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is LDZIFUKCDHKIAW-ZWKOTPCHSA-N. The full InChI is InChI=1S/C25H21BrClF3N6O2/c1-13-20(24(38)36(34(13)2)16-6-4-3-5-7-16)32-23(37)21-19(27)22-31-17(14-8-10-15(26)11-9-14)12-18(25(28,29)30)35(22)33-21/h3-11,17-18,31H,12H2,1-2H3,(H,32,37)/t17-,18+/m0/s1.
What are the key properties of (5S,7R)-5-(4-bromophenyl)-3-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
(5S,7R)-5-(4-bromophenyl)-3-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 609.83 g/mol, XLogP of 6.01, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7R)-5-(4-bromophenyl)-3-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 136695599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).