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

C24H18BrN5O2S — CID 1102535

IUPAC2-[(R)-(4-bromophenyl)-[2-[5-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-methyl-3-oxo-1H-pyrazol-4-yl]methyl]propanedinitrile
SMILESCOc1ccc(-c2cnc(-n3[nH]c(C)c([C@@H](c4ccc(Br)cc4)C(C#N)C#N)c3=O)s2)cc1
InChIInChI=1S/C24H18BrN5O2S/c1-14-21(22(17(11-26)12-27)16-3-7-18(25)8-4-16)23(31)30(29-14)24-28-13-20(33-24)15-5-9-19(32-2)10-6-15/h3-10,13,17,22,29H,1-2H3/t22-/m0/s1
InChIKeyDXMADOKUUOYUNU-QFIPXVFZSA-N
MW520.41 g/mol
LogP5.16
Rot. Bonds6

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

2-[(R)-(4-bromophenyl)-[2-[5-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-methyl-3-oxo-1H-pyrazol-4-yl]methyl]propanedinitrile (PubChem CID 1102535) has the molecular formula C24H18BrN5O2S and a molecular weight of 520.41 g/mol. Its IUPAC name is 2-[(R)-(4-bromophenyl)-[2-[5-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-methyl-3-oxo-1H-pyrazol-4-yl]methyl]propanedinitrile.

Molecular Properties

Compound Name2-[(R)-(4-bromophenyl)-[2-[5-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-methyl-3-oxo-1H-pyrazol-4-yl]methyl]propanedinitrile
PubChem CID1102535
Molecular FormulaC24H18BrN5O2S
Molecular Weight520.41 g/mol
Exact Mass519.04
IUPAC Name2-[(R)-(4-bromophenyl)-[2-[5-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-methyl-3-oxo-1H-pyrazol-4-yl]methyl]propanedinitrile
SMILESCOc1ccc(-c2cnc(-n3[nH]c(C)c([C@@H](c4ccc(Br)cc4)C(C#N)C#N)c3=O)s2)cc1
InChIInChI=1S/C24H18BrN5O2S/c1-14-21(22(17(11-26)12-27)16-3-7-18(25)8-4-16)23(31)30(29-14)24-28-13-20(33-24)15-5-9-19(32-2)10-6-15/h3-10,13,17,22,29H,1-2H3/t22-/m0/s1
InChIKeyDXMADOKUUOYUNU-QFIPXVFZSA-N
XLogP5.16
TPSA107.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.41
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(4-bromophenyl)-[2-[5-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-methyl-3-oxo-1H-pyrazol-4-yl]methyl]propanedinitrile
CID 3117078
2-[(4-bromophenyl)-[5-methyl-3-oxo-2-(5-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-4-yl]methyl]propanedinitrile
CID 3117077
(2R,3S)-3-[2-[5-(4-bromophenyl)-1,3-thiazol-2-yl]-5-methyl-3-oxo-1H-pyrazol-4-yl]-2-cyano-3-phenylpropanamide
CID 994108
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
2-[(S)-(4-bromophenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]propanedinitrile
CID 682280
2-[(R)-[2-(1,3-benzothiazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(3-nitrophenyl)methyl]propanedinitrile
CID 2265342
5-[2,2-dicyano-1-(4-methoxyphenyl)ethyl]-1,3-dimethyl-2,6-dioxopyrimidin-4-olate
CID 101455197
1-[5-(4-methoxyphenyl)-1,3-thiazol-2-yl]ethanone
CID 166892998
2-[(S)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-(3-nitrophenyl)methyl]propanedinitrile
CID 1424259
N-[[5-(4-bromophenyl)-1,3-thiazol-2-yl]methyl]-2-(4-methoxyphenyl)ethanamine
CID 53272874
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
N-hydroxy-6-[5-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carboxamide
CID 58157567

Frequently Asked Questions

What is the IUPAC name of 2-[(R)-(4-bromophenyl)-[2-[5-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-methyl-3-oxo-1H-pyrazol-4-yl]methyl]propanedinitrile?
The IUPAC name of 2-[(R)-(4-bromophenyl)-[2-[5-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-methyl-3-oxo-1H-pyrazol-4-yl]methyl]propanedinitrile (CID 1102535) is 2-[(R)-(4-bromophenyl)-[2-[5-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-methyl-3-oxo-1H-pyrazol-4-yl]methyl]propanedinitrile.
What is the SMILES notation for 2-[(R)-(4-bromophenyl)-[2-[5-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-methyl-3-oxo-1H-pyrazol-4-yl]methyl]propanedinitrile?
The canonical SMILES for 2-[(R)-(4-bromophenyl)-[2-[5-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-methyl-3-oxo-1H-pyrazol-4-yl]methyl]propanedinitrile is COc1ccc(-c2cnc(-n3[nH]c(C)c([C@@H](c4ccc(Br)cc4)C(C#N)C#N)c3=O)s2)cc1.
What is the InChIKey of 2-[(R)-(4-bromophenyl)-[2-[5-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-methyl-3-oxo-1H-pyrazol-4-yl]methyl]propanedinitrile?
The InChIKey is DXMADOKUUOYUNU-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H18BrN5O2S/c1-14-21(22(17(11-26)12-27)16-3-7-18(25)8-4-16)23(31)30(29-14)24-28-13-20(33-24)15-5-9-19(32-2)10-6-15/h3-10,13,17,22,29H,1-2H3/t22-/m0/s1.
What are the key properties of 2-[(R)-(4-bromophenyl)-[2-[5-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-methyl-3-oxo-1H-pyrazol-4-yl]methyl]propanedinitrile?
2-[(R)-(4-bromophenyl)-[2-[5-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-methyl-3-oxo-1H-pyrazol-4-yl]methyl]propanedinitrile has a molecular weight of 520.41 g/mol, XLogP of 5.16, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(R)-(4-bromophenyl)-[2-[5-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-methyl-3-oxo-1H-pyrazol-4-yl]methyl]propanedinitrile is sourced from PubChem (CID 1102535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).