(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

C18H19BrClF3N4O — CID 994711

IUPAC(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
SMILESCC[C@H](C)NC(=O)c1nn2c(c1Cl)N[C@@H](c1ccc(Br)cc1)C[C@@H]2C(F)(F)F
InChIInChI=1S/C18H19BrClF3N4O/c1-3-9(2)24-17(28)15-14(20)16-25-12(10-4-6-11(19)7-5-10)8-13(18(21,22)23)27(16)26-15/h4-7,9,12-13,25H,3,8H2,1-2H3,(H,24,28)/t9-,12+,13+/m0/s1
InChIKeyDXNDXOMPUMQFGM-ZWKOPEQDSA-N
MW479.73 g/mol
LogP5.49
Rot. Bonds4

About (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

(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 (PubChem CID 994711) has the molecular formula C18H19BrClF3N4O and a molecular weight of 479.73 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID994711
Molecular FormulaC18H19BrClF3N4O
Molecular Weight479.73 g/mol
Exact Mass478.04
IUPAC Name(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
SMILESCC[C@H](C)NC(=O)c1nn2c(c1Cl)N[C@@H](c1ccc(Br)cc1)C[C@@H]2C(F)(F)F
InChIInChI=1S/C18H19BrClF3N4O/c1-3-9(2)24-17(28)15-14(20)16-25-12(10-4-6-11(19)7-5-10)8-13(18(21,22)23)27(16)26-15/h4-7,9,12-13,25H,3,8H2,1-2H3,(H,24,28)/t9-,12+,13+/m0/s1
InChIKeyDXNDXOMPUMQFGM-ZWKOPEQDSA-N
XLogP5.49
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.73
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(5S,7R)-N-[(2S)-butan-2-yl]-3-chloro-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 136742953
(5R,7S)-N-[(2R)-butan-2-yl]-3-chloro-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 136801383
(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
(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)-5-(4-bromophenyl)-3-chloro-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-pyrrolidin-1-ylmethanone
CID 1127632
[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
(5R,7S)-3-chloro-5-phenyl-N-[(1R)-1-phenylethyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 136833628
(5R,7R)-3-chloro-5-phenyl-N-[(1R)-1-phenylethyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 136833630
5-(4-bromophenyl)-3-chloro-N-naphthalen-1-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 3798830
(5R,7R)-3-chloro-5-(4-fluorophenyl)-N-[(1R)-1-phenylethyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 136772297
(5R,7S)-5-(4-bromophenyl)-3-chloro-7-(trifluoromethyl)-N-[2-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 136718816
[5-(4-bromophenyl)-3-chloro-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-morpholin-4-ylmethanone
CID 3133888

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@H](C)NC(=O)c1nn2c(c1Cl)N[C@@H](c1ccc(Br)cc1)C[C@@H]2C(F)(F)F.
What is the InChIKey of (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?
The InChIKey is DXNDXOMPUMQFGM-ZWKOPEQDSA-N. The full InChI is InChI=1S/C18H19BrClF3N4O/c1-3-9(2)24-17(28)15-14(20)16-25-12(10-4-6-11(19)7-5-10)8-13(18(21,22)23)27(16)26-15/h4-7,9,12-13,25H,3,8H2,1-2H3,(H,24,28)/t9-,12+,13+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 479.73 g/mol, XLogP of 5.49, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 994711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).