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

C22H20BrF3N4O — CID 1223603

IUPAC(5R,7S)-5-(4-bromophenyl)-N-(2-phenylethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C(NCCc1ccccc1)c1cnn2c1N[C@@H](c1ccc(Br)cc1)C[C@H]2C(F)(F)F
InChIInChI=1S/C22H20BrF3N4O/c23-16-8-6-15(7-9-16)18-12-19(22(24,25)26)30-20(29-18)17(13-28-30)21(31)27-11-10-14-4-2-1-3-5-14/h1-9,13,18-19,29H,10-12H2,(H,27,31)/t18-,19+/m1/s1
InChIKeyAXHPMGZJENLACM-MOPGFXCFSA-N
MW493.33 g/mol
LogP5.28
Rot. Bonds5

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

(5R,7S)-5-(4-bromophenyl)-N-(2-phenylethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 1223603) has the molecular formula C22H20BrF3N4O and a molecular weight of 493.33 g/mol. Its IUPAC name is (5R,7S)-5-(4-bromophenyl)-N-(2-phenylethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name(5R,7S)-5-(4-bromophenyl)-N-(2-phenylethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID1223603
Molecular FormulaC22H20BrF3N4O
Molecular Weight493.33 g/mol
Exact Mass492.08
IUPAC Name(5R,7S)-5-(4-bromophenyl)-N-(2-phenylethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C(NCCc1ccccc1)c1cnn2c1N[C@@H](c1ccc(Br)cc1)C[C@H]2C(F)(F)F
InChIInChI=1S/C22H20BrF3N4O/c23-16-8-6-15(7-9-16)18-12-19(22(24,25)26)30-20(29-18)17(13-28-30)21(31)27-11-10-14-4-2-1-3-5-14/h1-9,13,18-19,29H,10-12H2,(H,27,31)/t18-,19+/m1/s1
InChIKeyAXHPMGZJENLACM-MOPGFXCFSA-N
XLogP5.28
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.33
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(5S,7S)-5-(4-bromophenyl)-N-propyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136718774
(7R)-N-[2-(4-tert-butylphenyl)ethyl]-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136507359
(5R,7S)-5-(3-methoxyphenyl)-N-(2-phenylethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1141112
(5R,7S)-5-(4-bromophenyl)-N-(furan-2-ylmethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1002537
(5R,7S)-5-(4-bromophenyl)-N-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136718754
(5R,7S)-5-(4-bromophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 135593645
(5S,7S)-5-(4-bromophenyl)-N-propan-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1013662
5-(4-bromophenyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 2964186
(7S)-N-(2-morpholin-4-ylethyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 137203662
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
(5S,7S)-5-(4-ethylphenyl)-N-(2-methoxyethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 135730380

Frequently Asked Questions

What is the IUPAC name of (5R,7S)-5-(4-bromophenyl)-N-(2-phenylethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of (5R,7S)-5-(4-bromophenyl)-N-(2-phenylethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 1223603) is (5R,7S)-5-(4-bromophenyl)-N-(2-phenylethyl)-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-(2-phenylethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for (5R,7S)-5-(4-bromophenyl)-N-(2-phenylethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is O=C(NCCc1ccccc1)c1cnn2c1N[C@@H](c1ccc(Br)cc1)C[C@H]2C(F)(F)F.
What is the InChIKey of (5R,7S)-5-(4-bromophenyl)-N-(2-phenylethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is AXHPMGZJENLACM-MOPGFXCFSA-N. The full InChI is InChI=1S/C22H20BrF3N4O/c23-16-8-6-15(7-9-16)18-12-19(22(24,25)26)30-20(29-18)17(13-28-30)21(31)27-11-10-14-4-2-1-3-5-14/h1-9,13,18-19,29H,10-12H2,(H,27,31)/t18-,19+/m1/s1.
What are the key properties of (5R,7S)-5-(4-bromophenyl)-N-(2-phenylethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
(5R,7S)-5-(4-bromophenyl)-N-(2-phenylethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 493.33 g/mol, XLogP of 5.28, 5 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-(2-phenylethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 1223603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).