(5R,7S)-5-(4-bromophenyl)-N-(3,4-dimethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

C22H20BrF3N4O — CID 1002756

IUPAC(5R,7S)-5-(4-bromophenyl)-N-(3,4-dimethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCc1ccc(NC(=O)c2cnn3c2N[C@@H](c2ccc(Br)cc2)C[C@H]3C(F)(F)F)cc1C
InChIInChI=1S/C22H20BrF3N4O/c1-12-3-8-16(9-13(12)2)28-21(31)17-11-27-30-19(22(24,25)26)10-18(29-20(17)30)14-4-6-15(23)7-5-14/h3-9,11,18-19,29H,10H2,1-2H3,(H,28,31)/t18-,19+/m1/s1
InChIKeyNMTIXCZLSFZWCC-MOPGFXCFSA-N
MW493.33 g/mol
LogP6.18
Rot. Bonds3

About (5R,7S)-5-(4-bromophenyl)-N-(3,4-dimethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

(5R,7S)-5-(4-bromophenyl)-N-(3,4-dimethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 1002756) has the molecular formula C22H20BrF3N4O and a molecular weight of 493.33 g/mol. Its IUPAC name is (5R,7S)-5-(4-bromophenyl)-N-(3,4-dimethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name(5R,7S)-5-(4-bromophenyl)-N-(3,4-dimethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID1002756
Molecular FormulaC22H20BrF3N4O
Molecular Weight493.33 g/mol
Exact Mass492.08
IUPAC Name(5R,7S)-5-(4-bromophenyl)-N-(3,4-dimethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCc1ccc(NC(=O)c2cnn3c2N[C@@H](c2ccc(Br)cc2)C[C@H]3C(F)(F)F)cc1C
InChIInChI=1S/C22H20BrF3N4O/c1-12-3-8-16(9-13(12)2)28-21(31)17-11-27-30-19(22(24,25)26)10-18(29-20(17)30)14-4-6-15(23)7-5-14/h3-9,11,18-19,29H,10H2,1-2H3,(H,28,31)/t18-,19+/m1/s1
InChIKeyNMTIXCZLSFZWCC-MOPGFXCFSA-N
XLogP6.18
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.33
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(4-bromophenyl)-N-(3-hydroxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 3133883
(5R,7R)-5-(4-bromophenyl)-N-(3-hydroxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1127618
(5R,7S)-5-(4-bromophenyl)-N-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1018799
(5R,7S)-5-(4-bromophenyl)-N-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136718754
(5S,7S)-5-(4-bromophenyl)-N-propyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136718774
(5S,7R)-N-(3,4-dimethoxyphenyl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136749093
(5S,7S)-5-(4-bromophenyl)-N-propan-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1013662
(5S,7S)-N-(4-chlorophenyl)-5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 135935972
(5R,7S)-5-(4-bromophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 135593645
5-(4-fluorophenyl)-N-(3-hydroxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 5101974
(5S,7S)-5-(4-fluorophenyl)-N-(3-hydroxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1126981
ethyl (5R,7S)-5-(4-bromophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 135682807

Frequently Asked Questions

What is the IUPAC name of (5R,7S)-5-(4-bromophenyl)-N-(3,4-dimethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of (5R,7S)-5-(4-bromophenyl)-N-(3,4-dimethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 1002756) is (5R,7S)-5-(4-bromophenyl)-N-(3,4-dimethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for (5R,7S)-5-(4-bromophenyl)-N-(3,4-dimethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for (5R,7S)-5-(4-bromophenyl)-N-(3,4-dimethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is Cc1ccc(NC(=O)c2cnn3c2N[C@@H](c2ccc(Br)cc2)C[C@H]3C(F)(F)F)cc1C.
What is the InChIKey of (5R,7S)-5-(4-bromophenyl)-N-(3,4-dimethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is NMTIXCZLSFZWCC-MOPGFXCFSA-N. The full InChI is InChI=1S/C22H20BrF3N4O/c1-12-3-8-16(9-13(12)2)28-21(31)17-11-27-30-19(22(24,25)26)10-18(29-20(17)30)14-4-6-15(23)7-5-14/h3-9,11,18-19,29H,10H2,1-2H3,(H,28,31)/t18-,19+/m1/s1.
What are the key properties of (5R,7S)-5-(4-bromophenyl)-N-(3,4-dimethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
(5R,7S)-5-(4-bromophenyl)-N-(3,4-dimethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 493.33 g/mol, XLogP of 6.18, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7S)-5-(4-bromophenyl)-N-(3,4-dimethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 1002756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).