2-[1-(2-chlorophenyl)-5-[5-(3-ethylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]-2-methylpropanenitrile

C25H22ClN3O2S2 — CID 59632184

IUPAC2-[1-(2-chlorophenyl)-5-[5-(3-ethylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]-2-methylpropanenitrile
SMILESCCS(=O)(=O)c1cccc(-c2ccc(-c3cc(C(C)(C)C#N)nn3-c3ccccc3Cl)s2)c1
InChIInChI=1S/C25H22ClN3O2S2/c1-4-33(30,31)18-9-7-8-17(14-18)22-12-13-23(32-22)21-15-24(25(2,3)16-27)28-29(21)20-11-6-5-10-19(20)26/h5-15H,4H2,1-3H3
InChIKeyAGKUJESHYBJQLV-UHFFFAOYSA-N
MW496.06 g/mol
LogP6.52
Rot. Bonds6

About 2-[1-(2-chlorophenyl)-5-[5-(3-ethylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]-2-methylpropanenitrile

2-[1-(2-chlorophenyl)-5-[5-(3-ethylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]-2-methylpropanenitrile (PubChem CID 59632184) has the molecular formula C25H22ClN3O2S2 and a molecular weight of 496.06 g/mol. Its IUPAC name is 2-[1-(2-chlorophenyl)-5-[5-(3-ethylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[1-(2-chlorophenyl)-5-[5-(3-ethylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]-2-methylpropanenitrile
PubChem CID59632184
Molecular FormulaC25H22ClN3O2S2
Molecular Weight496.06 g/mol
Exact Mass495.08
IUPAC Name2-[1-(2-chlorophenyl)-5-[5-(3-ethylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]-2-methylpropanenitrile
SMILESCCS(=O)(=O)c1cccc(-c2ccc(-c3cc(C(C)(C)C#N)nn3-c3ccccc3Cl)s2)c1
InChIInChI=1S/C25H22ClN3O2S2/c1-4-33(30,31)18-9-7-8-17(14-18)22-12-13-23(32-22)21-15-24(25(2,3)16-27)28-29(21)20-11-6-5-10-19(20)26/h5-15H,4H2,1-3H3
InChIKeyAGKUJESHYBJQLV-UHFFFAOYSA-N
XLogP6.52
TPSA75.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.06
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]-N,N-dimethylpropan-2-amine
CID 59632540
1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(2-pyrrolidin-1-ylpropan-2-yl)pyrazole
CID 59631744
1-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]azepane
CID 68656182
2-[1-(2-chlorophenyl)-5-[3-ethyl-5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]propan-2-ol
CID 59632179
1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(1-nitrosoethyl)pyrazole
CID 90718945
1-(2-chlorophenyl)-N-[2-(dimethylamino)ethyl]-N-ethyl-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazole-3-carboxamide
CID 59632280
1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-N-(2,2,2-trifluoroethyl)pyrazole-3-carbothioamide
CID 59633057
5-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]-4H-triazole
CID 59631791
(1S)-N-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]-N-methyl-1-phenylethanamine
CID 68655824
[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]-(4-pentan-3-ylpiperazin-1-yl)methanone
CID 59633230
N-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]-N,1-dimethylpiperidin-4-amine
CID 59632889
[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone
CID 59633331

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-chlorophenyl)-5-[5-(3-ethylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]-2-methylpropanenitrile?
The IUPAC name of 2-[1-(2-chlorophenyl)-5-[5-(3-ethylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]-2-methylpropanenitrile (CID 59632184) is 2-[1-(2-chlorophenyl)-5-[5-(3-ethylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[1-(2-chlorophenyl)-5-[5-(3-ethylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]-2-methylpropanenitrile?
The canonical SMILES for 2-[1-(2-chlorophenyl)-5-[5-(3-ethylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]-2-methylpropanenitrile is CCS(=O)(=O)c1cccc(-c2ccc(-c3cc(C(C)(C)C#N)nn3-c3ccccc3Cl)s2)c1.
What is the InChIKey of 2-[1-(2-chlorophenyl)-5-[5-(3-ethylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]-2-methylpropanenitrile?
The InChIKey is AGKUJESHYBJQLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN3O2S2/c1-4-33(30,31)18-9-7-8-17(14-18)22-12-13-23(32-22)21-15-24(25(2,3)16-27)28-29(21)20-11-6-5-10-19(20)26/h5-15H,4H2,1-3H3.
What are the key properties of 2-[1-(2-chlorophenyl)-5-[5-(3-ethylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]-2-methylpropanenitrile?
2-[1-(2-chlorophenyl)-5-[5-(3-ethylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]-2-methylpropanenitrile has a molecular weight of 496.06 g/mol, XLogP of 6.52, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-chlorophenyl)-5-[5-(3-ethylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]-2-methylpropanenitrile is sourced from PubChem (CID 59632184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).