5-[(4-chlorophenyl)methylsulfonylmethyl]-1-methylpyrazole-4-carboxylic acid

C13H13ClN2O4S — CID 114790046

IUPAC5-[(4-chlorophenyl)methylsulfonylmethyl]-1-methylpyrazole-4-carboxylic acid
SMILESCn1ncc(C(=O)O)c1CS(=O)(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C13H13ClN2O4S/c1-16-12(11(6-15-16)13(17)18)8-21(19,20)7-9-2-4-10(14)5-3-9/h2-6H,7-8H2,1H3,(H,17,18)
InChIKeyXFMWZRLPUFBYDB-UHFFFAOYSA-N
MW328.78 g/mol
LogP1.89
Rot. Bonds5

About 5-[(4-chlorophenyl)methylsulfonylmethyl]-1-methylpyrazole-4-carboxylic acid

5-[(4-chlorophenyl)methylsulfonylmethyl]-1-methylpyrazole-4-carboxylic acid (PubChem CID 114790046) has the molecular formula C13H13ClN2O4S and a molecular weight of 328.78 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)methylsulfonylmethyl]-1-methylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[(4-chlorophenyl)methylsulfonylmethyl]-1-methylpyrazole-4-carboxylic acid
PubChem CID114790046
Molecular FormulaC13H13ClN2O4S
Molecular Weight328.78 g/mol
Exact Mass328.03
IUPAC Name5-[(4-chlorophenyl)methylsulfonylmethyl]-1-methylpyrazole-4-carboxylic acid
SMILESCn1ncc(C(=O)O)c1CS(=O)(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C13H13ClN2O4S/c1-16-12(11(6-15-16)13(17)18)8-21(19,20)7-9-2-4-10(14)5-3-9/h2-6H,7-8H2,1H3,(H,17,18)
InChIKeyXFMWZRLPUFBYDB-UHFFFAOYSA-N
XLogP1.89
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.78
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(4-chlorophenyl)methyl]-1-methylpyrazole-4-carboxylic acid
CID 14747589
5-(2-methoxyethylsulfonylmethyl)-1-methylpyrazole-4-carboxylic acid
CID 116630467
5-(tert-butylsulfonylmethyl)-1-methylpyrazole-4-carboxylic acid
CID 116630464
1-methyl-5-[(4-methylphenyl)sulfonylmethyl]pyrazole-4-carboxylic acid
CID 116630442
1-methyl-5-[[4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]methyl]pyrazole-4-carboxylic acid
CID 136574079
5-ethyl-1-methylpyrazole-4-carboxylic acid;hydrochloride
CID 54594161
5-[(5-chloro-2-fluoroanilino)methyl]-1-methylpyrazole-4-carboxylic acid
CID 116630778
5-(aminomethyl)-1-methylpyrazole-4-carboxylic acid;hydrochloride
CID 75468759
5-[(3-chloro-4-fluorophenyl)sulfinylmethyl]-1-methylpyrazole-4-carboxylic acid
CID 116632557
5-[(4-chloro-2-iodoanilino)methyl]-1-methylpyrazole-4-carboxylic acid
CID 107635370
5-[[[4-(hydroxymethyl)phenyl]methylamino]methyl]-1-methylpyrazole-4-carboxylic acid
CID 107230995
2-[(4-chlorophenyl)methylsulfonyl]benzoic acid
CID 20983894

Frequently Asked Questions

What is the IUPAC name of 5-[(4-chlorophenyl)methylsulfonylmethyl]-1-methylpyrazole-4-carboxylic acid?
The IUPAC name of 5-[(4-chlorophenyl)methylsulfonylmethyl]-1-methylpyrazole-4-carboxylic acid (CID 114790046) is 5-[(4-chlorophenyl)methylsulfonylmethyl]-1-methylpyrazole-4-carboxylic acid.
What is the SMILES notation for 5-[(4-chlorophenyl)methylsulfonylmethyl]-1-methylpyrazole-4-carboxylic acid?
The canonical SMILES for 5-[(4-chlorophenyl)methylsulfonylmethyl]-1-methylpyrazole-4-carboxylic acid is Cn1ncc(C(=O)O)c1CS(=O)(=O)Cc1ccc(Cl)cc1.
What is the InChIKey of 5-[(4-chlorophenyl)methylsulfonylmethyl]-1-methylpyrazole-4-carboxylic acid?
The InChIKey is XFMWZRLPUFBYDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O4S/c1-16-12(11(6-15-16)13(17)18)8-21(19,20)7-9-2-4-10(14)5-3-9/h2-6H,7-8H2,1H3,(H,17,18).
What are the key properties of 5-[(4-chlorophenyl)methylsulfonylmethyl]-1-methylpyrazole-4-carboxylic acid?
5-[(4-chlorophenyl)methylsulfonylmethyl]-1-methylpyrazole-4-carboxylic acid has a molecular weight of 328.78 g/mol, XLogP of 1.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chlorophenyl)methylsulfonylmethyl]-1-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 114790046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).