4-(4-chlorophenyl)-1-ethyl-2-methyl-3-(4-methylsulfonylphenyl)-3H-pyrazole-5-carboxylic acid

C20H21ClN2O4S — CID 70294684

IUPAC4-(4-chlorophenyl)-1-ethyl-2-methyl-3-(4-methylsulfonylphenyl)-3H-pyrazole-5-carboxylic acid
SMILESCCN1C(C(=O)O)=C(c2ccc(Cl)cc2)C(c2ccc(S(C)(=O)=O)cc2)N1C
InChIInChI=1S/C20H21ClN2O4S/c1-4-23-19(20(24)25)17(13-5-9-15(21)10-6-13)18(22(23)2)14-7-11-16(12-8-14)28(3,26)27/h5-12,18H,4H2,1-3H3,(H,24,25)
InChIKeyOYMYNCVCYHNJDS-UHFFFAOYSA-N
MW420.92 g/mol
LogP3.46
Rot. Bonds5

About 4-(4-chlorophenyl)-1-ethyl-2-methyl-3-(4-methylsulfonylphenyl)-3H-pyrazole-5-carboxylic acid

4-(4-chlorophenyl)-1-ethyl-2-methyl-3-(4-methylsulfonylphenyl)-3H-pyrazole-5-carboxylic acid (PubChem CID 70294684) has the molecular formula C20H21ClN2O4S and a molecular weight of 420.92 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-1-ethyl-2-methyl-3-(4-methylsulfonylphenyl)-3H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name4-(4-chlorophenyl)-1-ethyl-2-methyl-3-(4-methylsulfonylphenyl)-3H-pyrazole-5-carboxylic acid
PubChem CID70294684
Molecular FormulaC20H21ClN2O4S
Molecular Weight420.92 g/mol
Exact Mass420.09
IUPAC Name4-(4-chlorophenyl)-1-ethyl-2-methyl-3-(4-methylsulfonylphenyl)-3H-pyrazole-5-carboxylic acid
SMILESCCN1C(C(=O)O)=C(c2ccc(Cl)cc2)C(c2ccc(S(C)(=O)=O)cc2)N1C
InChIInChI=1S/C20H21ClN2O4S/c1-4-23-19(20(24)25)17(13-5-9-15(21)10-6-13)18(22(23)2)14-7-11-16(12-8-14)28(3,26)27/h5-12,18H,4H2,1-3H3,(H,24,25)
InChIKeyOYMYNCVCYHNJDS-UHFFFAOYSA-N
XLogP3.46
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.92
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-4-(4-methylphenyl)-1-(2-phenylethyl)-3-(4-sulfamoylphenyl)-3H-pyrazole-5-carboxylic acid
CID 70294659
(2R,5S)-2-(4-chlorophenyl)-5-ethyl-1-methylsulfonyl-2,5-dihydropyrrole-3-carboxylic acid
CID 16655183
1-methyl-3-(4-methylsulfonylphenyl)pyrazole-4-carboxylic acid
CID 43324444
[3-(4-chlorophenyl)-1-(hydroxymethyl)-4-(4-methylsulfonylphenyl)cyclopenta-2,4-dien-1-yl]methanol
CID 23370312
3-(4-chlorophenyl)-6-methyl-2-(4-methylsulfonylphenyl)-2H-pyran
CID 67011858
(2S,6S)-6-(4-chlorophenyl)-2-(4-ethylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 25102629
(2S,6S)-2-(4-chlorophenyl)-6-(4-methylphenyl)-1-methylsulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 155513675
5-(4-chlorophenyl)-3-[1-(4-methylsulfonylphenyl)propylamino]-1,2-oxazole-4-carboxylic acid
CID 163316333
4-methylsulfonylbenzoic acid;1H-pyrrole
CID 175552248
2-(4-chlorophenyl)-1-(4-methylsulfonylphenyl)ethanone
CID 11438271
1-[3-(4-chlorophenyl)-5-(4-methylsulfonylphenyl)-3,4-dihydropyrazol-2-yl]ethanethione
CID 50925502
2-(4-chlorophenyl)sulfonylethylcarbamic acid
CID 54308728

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-1-ethyl-2-methyl-3-(4-methylsulfonylphenyl)-3H-pyrazole-5-carboxylic acid?
The IUPAC name of 4-(4-chlorophenyl)-1-ethyl-2-methyl-3-(4-methylsulfonylphenyl)-3H-pyrazole-5-carboxylic acid (CID 70294684) is 4-(4-chlorophenyl)-1-ethyl-2-methyl-3-(4-methylsulfonylphenyl)-3H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 4-(4-chlorophenyl)-1-ethyl-2-methyl-3-(4-methylsulfonylphenyl)-3H-pyrazole-5-carboxylic acid?
The canonical SMILES for 4-(4-chlorophenyl)-1-ethyl-2-methyl-3-(4-methylsulfonylphenyl)-3H-pyrazole-5-carboxylic acid is CCN1C(C(=O)O)=C(c2ccc(Cl)cc2)C(c2ccc(S(C)(=O)=O)cc2)N1C.
What is the InChIKey of 4-(4-chlorophenyl)-1-ethyl-2-methyl-3-(4-methylsulfonylphenyl)-3H-pyrazole-5-carboxylic acid?
The InChIKey is OYMYNCVCYHNJDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O4S/c1-4-23-19(20(24)25)17(13-5-9-15(21)10-6-13)18(22(23)2)14-7-11-16(12-8-14)28(3,26)27/h5-12,18H,4H2,1-3H3,(H,24,25).
What are the key properties of 4-(4-chlorophenyl)-1-ethyl-2-methyl-3-(4-methylsulfonylphenyl)-3H-pyrazole-5-carboxylic acid?
4-(4-chlorophenyl)-1-ethyl-2-methyl-3-(4-methylsulfonylphenyl)-3H-pyrazole-5-carboxylic acid has a molecular weight of 420.92 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-1-ethyl-2-methyl-3-(4-methylsulfonylphenyl)-3H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 70294684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).