(5S,7R)-3-bromo-N-(4-ethylphenyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide

C22H20BrF3N4O — CID 1012792

IUPAC(5S,7R)-3-bromo-N-(4-ethylphenyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCCc1ccc(NC(=O)c2nn3c(c2Br)N[C@H](c2ccccc2)C[C@@H]3C(F)(F)F)cc1
InChIInChI=1S/C22H20BrF3N4O/c1-2-13-8-10-15(11-9-13)27-21(31)19-18(23)20-28-16(14-6-4-3-5-7-14)12-17(22(24,25)26)30(20)29-19/h3-11,16-17,28H,2,12H2,1H3,(H,27,31)/t16-,17+/m0/s1
InChIKeyNUHPSXXEJIVZNP-DLBZAZTESA-N
MW493.33 g/mol
LogP6.12
Rot. Bonds4

About (5S,7R)-3-bromo-N-(4-ethylphenyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide

(5S,7R)-3-bromo-N-(4-ethylphenyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 1012792) has the molecular formula C22H20BrF3N4O and a molecular weight of 493.33 g/mol. Its IUPAC name is (5S,7R)-3-bromo-N-(4-ethylphenyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name(5S,7R)-3-bromo-N-(4-ethylphenyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID1012792
Molecular FormulaC22H20BrF3N4O
Molecular Weight493.33 g/mol
Exact Mass492.08
IUPAC Name(5S,7R)-3-bromo-N-(4-ethylphenyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCCc1ccc(NC(=O)c2nn3c(c2Br)N[C@H](c2ccccc2)C[C@@H]3C(F)(F)F)cc1
InChIInChI=1S/C22H20BrF3N4O/c1-2-13-8-10-15(11-9-13)27-21(31)19-18(23)20-28-16(14-6-4-3-5-7-14)12-17(22(24,25)26)30(20)29-19/h3-11,16-17,28H,2,12H2,1H3,(H,27,31)/t16-,17+/m0/s1
InChIKeyNUHPSXXEJIVZNP-DLBZAZTESA-N
XLogP6.12
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.33
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(5S,7R)-3-bromo-N-tert-butyl-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1126613
3-bromo-N-naphthalen-1-yl-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 3133686
(5R,7S)-3-chloro-N-(4-chlorophenyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1126571
3-chloro-N-(4-chlorophenyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 3133669
3-bromo-5-thiophen-2-yl-N-[4-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 2884768
3-bromo-N-(4-bromophenyl)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 3789212
(5R,7R)-5-(4-bromophenyl)-N-(4-ethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1002730
(5S,7R)-3-bromo-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 136799926
[3-bromo-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(2-ethylpiperidin-1-yl)methanone
CID 3133681
(5R,7S)-5-(4-chlorophenyl)-N-(4-ethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1367977
3-bromo-N-(3,4-dimethylphenyl)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 4637427
(5R,7R)-N-(1,3-benzodioxol-5-yl)-3-chloro-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 136780782

Frequently Asked Questions

What is the IUPAC name of (5S,7R)-3-bromo-N-(4-ethylphenyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of (5S,7R)-3-bromo-N-(4-ethylphenyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 1012792) is (5S,7R)-3-bromo-N-(4-ethylphenyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for (5S,7R)-3-bromo-N-(4-ethylphenyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for (5S,7R)-3-bromo-N-(4-ethylphenyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is CCc1ccc(NC(=O)c2nn3c(c2Br)N[C@H](c2ccccc2)C[C@@H]3C(F)(F)F)cc1.
What is the InChIKey of (5S,7R)-3-bromo-N-(4-ethylphenyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is NUHPSXXEJIVZNP-DLBZAZTESA-N. The full InChI is InChI=1S/C22H20BrF3N4O/c1-2-13-8-10-15(11-9-13)27-21(31)19-18(23)20-28-16(14-6-4-3-5-7-14)12-17(22(24,25)26)30(20)29-19/h3-11,16-17,28H,2,12H2,1H3,(H,27,31)/t16-,17+/m0/s1.
What are the key properties of (5S,7R)-3-bromo-N-(4-ethylphenyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
(5S,7R)-3-bromo-N-(4-ethylphenyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 493.33 g/mol, XLogP of 6.12, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7R)-3-bromo-N-(4-ethylphenyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 1012792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).