[(5S,7R)-5-(4-bromophenyl)-3-chloro-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-pyrrolidin-1-ylmethanone

C18H17BrClF3N4O — CID 1127632

IUPAC[(5S,7R)-5-(4-bromophenyl)-3-chloro-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1nn2c(c1Cl)N[C@H](c1ccc(Br)cc1)C[C@@H]2C(F)(F)F)N1CCCC1
InChIInChI=1S/C18H17BrClF3N4O/c19-11-5-3-10(4-6-11)12-9-13(18(21,22)23)27-16(24-12)14(20)15(25-27)17(28)26-7-1-2-8-26/h3-6,12-13,24H,1-2,7-9H2/t12-,13+/m0/s1
InChIKeyOLMYRBNIZDKDSC-QWHCGFSZSA-N
MW477.71 g/mol
LogP5.20
Rot. Bonds2

About [(5S,7R)-5-(4-bromophenyl)-3-chloro-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-pyrrolidin-1-ylmethanone

[(5S,7R)-5-(4-bromophenyl)-3-chloro-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-pyrrolidin-1-ylmethanone (PubChem CID 1127632) has the molecular formula C18H17BrClF3N4O and a molecular weight of 477.71 g/mol. Its IUPAC name is [(5S,7R)-5-(4-bromophenyl)-3-chloro-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[(5S,7R)-5-(4-bromophenyl)-3-chloro-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-pyrrolidin-1-ylmethanone
PubChem CID1127632
Molecular FormulaC18H17BrClF3N4O
Molecular Weight477.71 g/mol
Exact Mass476.02
IUPAC Name[(5S,7R)-5-(4-bromophenyl)-3-chloro-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1nn2c(c1Cl)N[C@H](c1ccc(Br)cc1)C[C@@H]2C(F)(F)F)N1CCCC1
InChIInChI=1S/C18H17BrClF3N4O/c19-11-5-3-10(4-6-11)12-9-13(18(21,22)23)27-16(24-12)14(20)15(25-27)17(28)26-7-1-2-8-26/h3-6,12-13,24H,1-2,7-9H2/t12-,13+/m0/s1
InChIKeyOLMYRBNIZDKDSC-QWHCGFSZSA-N
XLogP5.20
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.71
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(5S,7R)-5-(4-bromophenyl)-3-chloro-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-pyrrolidin-1-ylmethanone with MolForge

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Related Compounds

[(5R,7R)-5-(4-bromophenyl)-3-chloro-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone
CID 1018823
[(5R,7R)-3-chloro-5-(4-fluorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-pyrrolidin-1-ylmethanone
CID 1127837
[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
[5-(4-bromophenyl)-3-chloro-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-morpholin-4-ylmethanone
CID 3133888
azepan-1-yl-[(5S,7S)-3-chloro-5-(4-fluorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 1127832
[(5R,7R)-3-chloro-5-(4-fluorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone
CID 1127825
azepan-1-yl-[3-chloro-5-(4-fluorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 3133962
[(5S,7R)-5-(4-bromophenyl)-3-chloro-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 994139
[(5S,7S)-3-chloro-5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 1367928
[4-[(5R,7R)-3-chloro-5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]piperazin-1-yl]-phenylmethanone
CID 1127903
[(5R,7S)-3-chloro-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 1042235
[(5S,7S)-3-chloro-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-pyrrolidin-1-ylmethanone
CID 1012851

Frequently Asked Questions

What is the IUPAC name of [(5S,7R)-5-(4-bromophenyl)-3-chloro-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [(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) is [(5S,7R)-5-(4-bromophenyl)-3-chloro-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [(5S,7R)-5-(4-bromophenyl)-3-chloro-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [(5S,7R)-5-(4-bromophenyl)-3-chloro-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-pyrrolidin-1-ylmethanone is O=C(c1nn2c(c1Cl)N[C@H](c1ccc(Br)cc1)C[C@@H]2C(F)(F)F)N1CCCC1.
What is the InChIKey of [(5S,7R)-5-(4-bromophenyl)-3-chloro-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is OLMYRBNIZDKDSC-QWHCGFSZSA-N. The full InChI is InChI=1S/C18H17BrClF3N4O/c19-11-5-3-10(4-6-11)12-9-13(18(21,22)23)27-16(24-12)14(20)15(25-27)17(28)26-7-1-2-8-26/h3-6,12-13,24H,1-2,7-9H2/t12-,13+/m0/s1.
What are the key properties of [(5S,7R)-5-(4-bromophenyl)-3-chloro-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-pyrrolidin-1-ylmethanone?
[(5S,7R)-5-(4-bromophenyl)-3-chloro-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 477.71 g/mol, XLogP of 5.20, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S,7R)-5-(4-bromophenyl)-3-chloro-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 1127632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).