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

C20H15BrClF3N4O — CID 994014

IUPAC(5R,7S)-5-(4-bromophenyl)-N-(3-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESO=C(Nc1cccc(Cl)c1)c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1ccc(Br)cc1)N2
InChIInChI=1S/C20H15BrClF3N4O/c21-12-6-4-11(5-7-12)15-9-17(20(23,24)25)29-18(27-15)10-16(28-29)19(30)26-14-3-1-2-13(22)8-14/h1-8,10,15,17,27H,9H2,(H,26,30)/t15-,17+/m1/s1
InChIKeyFPYZZCPKBBFSGQ-WBVHZDCISA-N
MW499.72 g/mol
LogP6.21
Rot. Bonds3

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

(5R,7S)-5-(4-bromophenyl)-N-(3-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 994014) has the molecular formula C20H15BrClF3N4O and a molecular weight of 499.72 g/mol. Its IUPAC name is (5R,7S)-5-(4-bromophenyl)-N-(3-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name(5R,7S)-5-(4-bromophenyl)-N-(3-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID994014
Molecular FormulaC20H15BrClF3N4O
Molecular Weight499.72 g/mol
Exact Mass498.01
IUPAC Name(5R,7S)-5-(4-bromophenyl)-N-(3-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESO=C(Nc1cccc(Cl)c1)c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1ccc(Br)cc1)N2
InChIInChI=1S/C20H15BrClF3N4O/c21-12-6-4-11(5-7-12)15-9-17(20(23,24)25)29-18(27-15)10-16(28-29)19(30)26-14-3-1-2-13(22)8-14/h1-8,10,15,17,27H,9H2,(H,26,30)/t15-,17+/m1/s1
InChIKeyFPYZZCPKBBFSGQ-WBVHZDCISA-N
XLogP6.21
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.72
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(5R,7R)-5-(4-bromophenyl)-N-(3-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 994012
N-(3-chlorophenyl)-5-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 4197987
(5S,7R)-N-(3-chlorophenyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1012914
(5S,7S)-5-(4-bromophenyl)-N-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 994694
(5S,7S)-5-(4-bromophenyl)-N-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 994657
(5S,7R)-5-(4-bromophenyl)-N-[4-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 136718768
(5R,7R)-5-(4-bromophenyl)-N-(4-ethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1002730
(5R,7S)-5-(4-chlorophenyl)-N-[3-[(1S)-1-hydroxyethyl]phenyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 135885982
(5S,7S)-5-(4-bromophenyl)-N-(6-methyl-2-pyridinyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1018837
(5S,7R)-5-(4-bromophenyl)-N-(6-methyl-2-pyridinyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1018835
(5S,7R)-5-(1,3-benzodioxol-5-yl)-N-(4-bromophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1430021
(5S,7R)-N-(3,4-dichlorophenyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1368898

Frequently Asked Questions

What is the IUPAC name of (5R,7S)-5-(4-bromophenyl)-N-(3-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of (5R,7S)-5-(4-bromophenyl)-N-(3-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 994014) is (5R,7S)-5-(4-bromophenyl)-N-(3-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for (5R,7S)-5-(4-bromophenyl)-N-(3-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for (5R,7S)-5-(4-bromophenyl)-N-(3-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is O=C(Nc1cccc(Cl)c1)c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1ccc(Br)cc1)N2.
What is the InChIKey of (5R,7S)-5-(4-bromophenyl)-N-(3-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is FPYZZCPKBBFSGQ-WBVHZDCISA-N. The full InChI is InChI=1S/C20H15BrClF3N4O/c21-12-6-4-11(5-7-12)15-9-17(20(23,24)25)29-18(27-15)10-16(28-29)19(30)26-14-3-1-2-13(22)8-14/h1-8,10,15,17,27H,9H2,(H,26,30)/t15-,17+/m1/s1.
What are the key properties of (5R,7S)-5-(4-bromophenyl)-N-(3-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
(5R,7S)-5-(4-bromophenyl)-N-(3-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 499.72 g/mol, XLogP of 6.21, 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-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 994014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).