2-[(R)-(4-bromophenyl)-[(4S)-1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-methyl-5-oxo-4H-pyrazol-4-yl]methyl]propanedinitrile

C23H15BrClN5OS — CID 1272215

IUPAC2-[(R)-(4-bromophenyl)-[(4S)-1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-methyl-5-oxo-4H-pyrazol-4-yl]methyl]propanedinitrile
SMILESCC1=NN(c2nc(-c3ccc(Cl)cc3)cs2)C(=O)[C@H]1[C@H](c1ccc(Br)cc1)C(C#N)C#N
InChIInChI=1S/C23H15BrClN5OS/c1-13-20(21(16(10-26)11-27)15-2-6-17(24)7-3-15)22(31)30(29-13)23-28-19(12-32-23)14-4-8-18(25)9-5-14/h2-9,12,16,20-21H,1H3/t20-,21-/m1/s1
InChIKeyGZAIXMXJTDVSOM-NHCUHLMSSA-N
MW524.83 g/mol
LogP6.01
Rot. Bonds5

About 2-[(R)-(4-bromophenyl)-[(4S)-1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-methyl-5-oxo-4H-pyrazol-4-yl]methyl]propanedinitrile

2-[(R)-(4-bromophenyl)-[(4S)-1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-methyl-5-oxo-4H-pyrazol-4-yl]methyl]propanedinitrile (PubChem CID 1272215) has the molecular formula C23H15BrClN5OS and a molecular weight of 524.83 g/mol. Its IUPAC name is 2-[(R)-(4-bromophenyl)-[(4S)-1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-methyl-5-oxo-4H-pyrazol-4-yl]methyl]propanedinitrile.

Molecular Properties

Compound Name2-[(R)-(4-bromophenyl)-[(4S)-1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-methyl-5-oxo-4H-pyrazol-4-yl]methyl]propanedinitrile
PubChem CID1272215
Molecular FormulaC23H15BrClN5OS
Molecular Weight524.83 g/mol
Exact Mass522.99
IUPAC Name2-[(R)-(4-bromophenyl)-[(4S)-1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-methyl-5-oxo-4H-pyrazol-4-yl]methyl]propanedinitrile
SMILESCC1=NN(c2nc(-c3ccc(Cl)cc3)cs2)C(=O)[C@H]1[C@H](c1ccc(Br)cc1)C(C#N)C#N
InChIInChI=1S/C23H15BrClN5OS/c1-13-20(21(16(10-26)11-27)15-2-6-17(24)7-3-15)22(31)30(29-13)23-28-19(12-32-23)14-4-8-18(25)9-5-14/h2-9,12,16,20-21H,1H3/t20-,21-/m1/s1
InChIKeyGZAIXMXJTDVSOM-NHCUHLMSSA-N
XLogP6.01
TPSA93.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.83
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(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
2-[[5-oxo-3-phenyl-1-(4-phenyl-1,3-thiazol-2-yl)-4H-pyrazol-4-yl]-phenylmethyl]propanedinitrile
CID 3756520
(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
ethyl 2-[(4S)-1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-methyl-5-oxo-4H-pyrazol-4-yl]acetate
CID 98539628
(4S)-4-[(2-bromophenyl)diazenyl]-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-methyl-4H-pyrazol-3-one
CID 98119069
(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
(4R)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-[(2-hydroxyphenyl)diazenyl]-5-methyl-4H-pyrazol-3-one
CID 135680144
2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-[(4-fluorophenyl)diazenyl]-5-methyl-4H-pyrazol-3-one
CID 3106460
2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-[(3-hydroxyphenyl)diazenyl]-5-methyl-4H-pyrazol-3-one
CID 2857561
(4R)-4-[(4-chlorophenyl)diazenyl]-5-methyl-2-(4-phenyl-1,3-thiazol-2-yl)-4H-pyrazol-3-one
CID 9499300
(4S)-4-[(2,5-dichlorophenyl)diazenyl]-5-methyl-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-4H-pyrazol-3-one
CID 98119043
(4R)-4,5-dimethyl-2-(4-phenyl-1,3-thiazol-2-yl)-4H-pyrazol-3-one
CID 794169

Frequently Asked Questions

What is the IUPAC name of 2-[(R)-(4-bromophenyl)-[(4S)-1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-methyl-5-oxo-4H-pyrazol-4-yl]methyl]propanedinitrile?
The IUPAC name of 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) is 2-[(R)-(4-bromophenyl)-[(4S)-1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-methyl-5-oxo-4H-pyrazol-4-yl]methyl]propanedinitrile.
What is the SMILES notation for 2-[(R)-(4-bromophenyl)-[(4S)-1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-methyl-5-oxo-4H-pyrazol-4-yl]methyl]propanedinitrile?
The canonical SMILES for 2-[(R)-(4-bromophenyl)-[(4S)-1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-methyl-5-oxo-4H-pyrazol-4-yl]methyl]propanedinitrile is CC1=NN(c2nc(-c3ccc(Cl)cc3)cs2)C(=O)[C@H]1[C@H](c1ccc(Br)cc1)C(C#N)C#N.
What is the InChIKey of 2-[(R)-(4-bromophenyl)-[(4S)-1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-methyl-5-oxo-4H-pyrazol-4-yl]methyl]propanedinitrile?
The InChIKey is GZAIXMXJTDVSOM-NHCUHLMSSA-N. The full InChI is InChI=1S/C23H15BrClN5OS/c1-13-20(21(16(10-26)11-27)15-2-6-17(24)7-3-15)22(31)30(29-13)23-28-19(12-32-23)14-4-8-18(25)9-5-14/h2-9,12,16,20-21H,1H3/t20-,21-/m1/s1.
What are the key properties of 2-[(R)-(4-bromophenyl)-[(4S)-1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-methyl-5-oxo-4H-pyrazol-4-yl]methyl]propanedinitrile?
2-[(R)-(4-bromophenyl)-[(4S)-1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-methyl-5-oxo-4H-pyrazol-4-yl]methyl]propanedinitrile has a molecular weight of 524.83 g/mol, XLogP of 6.01, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(R)-(4-bromophenyl)-[(4S)-1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-methyl-5-oxo-4H-pyrazol-4-yl]methyl]propanedinitrile is sourced from PubChem (CID 1272215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).