(2S,3R)-3-(4-bromophenyl)-2-cyano-3-[(4S)-5-oxo-3-phenyl-1-(4-phenyl-1,3-thiazol-2-yl)-4H-pyrazol-4-yl]propanamide

C28H20BrN5O2S — CID 98283930

IUPAC(2S,3R)-3-(4-bromophenyl)-2-cyano-3-[(4S)-5-oxo-3-phenyl-1-(4-phenyl-1,3-thiazol-2-yl)-4H-pyrazol-4-yl]propanamide
SMILESN#C[C@@H](C(N)=O)[C@H](c1ccc(Br)cc1)[C@@H]1C(=O)N(c2nc(-c3ccccc3)cs2)N=C1c1ccccc1
InChIInChI=1S/C28H20BrN5O2S/c29-20-13-11-18(12-14-20)23(21(15-30)26(31)35)24-25(19-9-5-2-6-10-19)33-34(27(24)36)28-32-22(16-37-28)17-7-3-1-4-8-17/h1-14,16,21,23-24H,(H2,31,35)/t21-,23+,24+/m1/s1
InChIKeyPNWGDFJSFHZKND-NHTMILBNSA-N
MW570.47 g/mol
LogP5.35
Rot. Bonds7

About (2S,3R)-3-(4-bromophenyl)-2-cyano-3-[(4S)-5-oxo-3-phenyl-1-(4-phenyl-1,3-thiazol-2-yl)-4H-pyrazol-4-yl]propanamide

(2S,3R)-3-(4-bromophenyl)-2-cyano-3-[(4S)-5-oxo-3-phenyl-1-(4-phenyl-1,3-thiazol-2-yl)-4H-pyrazol-4-yl]propanamide (PubChem CID 98283930) has the molecular formula C28H20BrN5O2S and a molecular weight of 570.47 g/mol. Its IUPAC name is (2S,3R)-3-(4-bromophenyl)-2-cyano-3-[(4S)-5-oxo-3-phenyl-1-(4-phenyl-1,3-thiazol-2-yl)-4H-pyrazol-4-yl]propanamide.

Molecular Properties

Compound Name(2S,3R)-3-(4-bromophenyl)-2-cyano-3-[(4S)-5-oxo-3-phenyl-1-(4-phenyl-1,3-thiazol-2-yl)-4H-pyrazol-4-yl]propanamide
PubChem CID98283930
Molecular FormulaC28H20BrN5O2S
Molecular Weight570.47 g/mol
Exact Mass569.05
IUPAC Name(2S,3R)-3-(4-bromophenyl)-2-cyano-3-[(4S)-5-oxo-3-phenyl-1-(4-phenyl-1,3-thiazol-2-yl)-4H-pyrazol-4-yl]propanamide
SMILESN#C[C@@H](C(N)=O)[C@H](c1ccc(Br)cc1)[C@@H]1C(=O)N(c2nc(-c3ccccc3)cs2)N=C1c1ccccc1
InChIInChI=1S/C28H20BrN5O2S/c29-20-13-11-18(12-14-20)23(21(15-30)26(31)35)24-25(19-9-5-2-6-10-19)33-34(27(24)36)28-32-22(16-37-28)17-7-3-1-4-8-17/h1-14,16,21,23-24H,(H2,31,35)/t21-,23+,24+/m1/s1
InChIKeyPNWGDFJSFHZKND-NHTMILBNSA-N
XLogP5.35
TPSA112.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.47
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S,3R)-3-(4-bromophenyl)-2-cyano-3-[(4S)-5-oxo-3-phenyl-1-(4-phenyl-1,3-thiazol-2-yl)-4H-pyrazol-4-yl]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[5-oxo-3-phenyl-1-(4-phenyl-1,3-thiazol-2-yl)-4H-pyrazol-4-yl]-phenylmethyl]propanedinitrile
CID 3756520
(4R)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-[[(4R)-1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-oxo-3-phenyl-4H-pyrazol-4-yl]-(4-nitrophenyl)methyl]-5-phenyl-4H-pyrazol-3-one
CID 99647707
3-(4-bromophenyl)-2-cyano-3-[3-oxo-5-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-4-yl]propanamide
CID 2864963
2-[(R)-(4-bromophenyl)-[(4S)-1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-methyl-5-oxo-4H-pyrazol-4-yl]methyl]propanedinitrile
CID 1272215
3-(4-bromophenyl)-3-[2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-methyl-3-oxo-1H-pyrazol-4-yl]-2-cyanopropanamide
CID 2864328
ethyl 2-[(4S)-1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-methyl-5-oxo-4H-pyrazol-4-yl]acetate
CID 98539628
(4R)-4,5-dimethyl-2-(4-phenyl-1,3-thiazol-2-yl)-4H-pyrazol-3-one
CID 794169
ethyl (4S)-5-oxo-1-(4-phenyl-1,3-thiazol-2-yl)-4H-pyrazole-4-carboxylate
CID 794174
(4R)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-[(2-hydroxyphenyl)diazenyl]-5-methyl-4H-pyrazol-3-one
CID 135680144
3-methyl-5-oxo-N-phenyl-1-(4-phenyl-1,3-thiazol-2-yl)-4H-pyrazole-4-carbothioamide
CID 171354989
(4S)-4-[(2-bromophenyl)diazenyl]-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-methyl-4H-pyrazol-3-one
CID 98119069
(4R)-4-[(4-chlorophenyl)-[(4R)-1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-methyl-5-oxo-4H-pyrazol-4-yl]methyl]-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-methyl-4H-pyrazol-3-one
CID 99689309

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-(4-bromophenyl)-2-cyano-3-[(4S)-5-oxo-3-phenyl-1-(4-phenyl-1,3-thiazol-2-yl)-4H-pyrazol-4-yl]propanamide?
The IUPAC name of (2S,3R)-3-(4-bromophenyl)-2-cyano-3-[(4S)-5-oxo-3-phenyl-1-(4-phenyl-1,3-thiazol-2-yl)-4H-pyrazol-4-yl]propanamide (CID 98283930) is (2S,3R)-3-(4-bromophenyl)-2-cyano-3-[(4S)-5-oxo-3-phenyl-1-(4-phenyl-1,3-thiazol-2-yl)-4H-pyrazol-4-yl]propanamide.
What is the SMILES notation for (2S,3R)-3-(4-bromophenyl)-2-cyano-3-[(4S)-5-oxo-3-phenyl-1-(4-phenyl-1,3-thiazol-2-yl)-4H-pyrazol-4-yl]propanamide?
The canonical SMILES for (2S,3R)-3-(4-bromophenyl)-2-cyano-3-[(4S)-5-oxo-3-phenyl-1-(4-phenyl-1,3-thiazol-2-yl)-4H-pyrazol-4-yl]propanamide is N#C[C@@H](C(N)=O)[C@H](c1ccc(Br)cc1)[C@@H]1C(=O)N(c2nc(-c3ccccc3)cs2)N=C1c1ccccc1.
What is the InChIKey of (2S,3R)-3-(4-bromophenyl)-2-cyano-3-[(4S)-5-oxo-3-phenyl-1-(4-phenyl-1,3-thiazol-2-yl)-4H-pyrazol-4-yl]propanamide?
The InChIKey is PNWGDFJSFHZKND-NHTMILBNSA-N. The full InChI is InChI=1S/C28H20BrN5O2S/c29-20-13-11-18(12-14-20)23(21(15-30)26(31)35)24-25(19-9-5-2-6-10-19)33-34(27(24)36)28-32-22(16-37-28)17-7-3-1-4-8-17/h1-14,16,21,23-24H,(H2,31,35)/t21-,23+,24+/m1/s1.
What are the key properties of (2S,3R)-3-(4-bromophenyl)-2-cyano-3-[(4S)-5-oxo-3-phenyl-1-(4-phenyl-1,3-thiazol-2-yl)-4H-pyrazol-4-yl]propanamide?
(2S,3R)-3-(4-bromophenyl)-2-cyano-3-[(4S)-5-oxo-3-phenyl-1-(4-phenyl-1,3-thiazol-2-yl)-4H-pyrazol-4-yl]propanamide has a molecular weight of 570.47 g/mol, XLogP of 5.35, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-(4-bromophenyl)-2-cyano-3-[(4S)-5-oxo-3-phenyl-1-(4-phenyl-1,3-thiazol-2-yl)-4H-pyrazol-4-yl]propanamide is sourced from PubChem (CID 98283930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).