1-methyl-5-[2-[methyl(methylsulfonyl)amino]phenyl]pyrazole-3-carboxylic acid

C13H15N3O4S — CID 117494123

IUPAC1-methyl-5-[2-[methyl(methylsulfonyl)amino]phenyl]pyrazole-3-carboxylic acid
SMILESCN(c1ccccc1-c1cc(C(=O)O)nn1C)S(C)(=O)=O
InChIInChI=1S/C13H15N3O4S/c1-15-12(8-10(14-15)13(17)18)9-6-4-5-7-11(9)16(2)21(3,19)20/h4-8H,1-3H3,(H,17,18)
InChIKeyJGSXQLYSHZDXMD-UHFFFAOYSA-N
MW309.35 g/mol
LogP1.18
Rot. Bonds4

About 1-methyl-5-[2-[methyl(methylsulfonyl)amino]phenyl]pyrazole-3-carboxylic acid

1-methyl-5-[2-[methyl(methylsulfonyl)amino]phenyl]pyrazole-3-carboxylic acid (PubChem CID 117494123) has the molecular formula C13H15N3O4S and a molecular weight of 309.35 g/mol. Its IUPAC name is 1-methyl-5-[2-[methyl(methylsulfonyl)amino]phenyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-methyl-5-[2-[methyl(methylsulfonyl)amino]phenyl]pyrazole-3-carboxylic acid
PubChem CID117494123
Molecular FormulaC13H15N3O4S
Molecular Weight309.35 g/mol
Exact Mass309.08
IUPAC Name1-methyl-5-[2-[methyl(methylsulfonyl)amino]phenyl]pyrazole-3-carboxylic acid
SMILESCN(c1ccccc1-c1cc(C(=O)O)nn1C)S(C)(=O)=O
InChIInChI=1S/C13H15N3O4S/c1-15-12(8-10(14-15)13(17)18)9-6-4-5-7-11(9)16(2)21(3,19)20/h4-8H,1-3H3,(H,17,18)
InChIKeyJGSXQLYSHZDXMD-UHFFFAOYSA-N
XLogP1.18
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-[2-[methyl(methylsulfonyl)amino]phenyl]pyrazole-3-carboxylic acid?
The IUPAC name of 1-methyl-5-[2-[methyl(methylsulfonyl)amino]phenyl]pyrazole-3-carboxylic acid (CID 117494123) is 1-methyl-5-[2-[methyl(methylsulfonyl)amino]phenyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-methyl-5-[2-[methyl(methylsulfonyl)amino]phenyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 1-methyl-5-[2-[methyl(methylsulfonyl)amino]phenyl]pyrazole-3-carboxylic acid is CN(c1ccccc1-c1cc(C(=O)O)nn1C)S(C)(=O)=O.
What is the InChIKey of 1-methyl-5-[2-[methyl(methylsulfonyl)amino]phenyl]pyrazole-3-carboxylic acid?
The InChIKey is JGSXQLYSHZDXMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4S/c1-15-12(8-10(14-15)13(17)18)9-6-4-5-7-11(9)16(2)21(3,19)20/h4-8H,1-3H3,(H,17,18).
What are the key properties of 1-methyl-5-[2-[methyl(methylsulfonyl)amino]phenyl]pyrazole-3-carboxylic acid?
1-methyl-5-[2-[methyl(methylsulfonyl)amino]phenyl]pyrazole-3-carboxylic acid has a molecular weight of 309.35 g/mol, XLogP of 1.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-[2-[methyl(methylsulfonyl)amino]phenyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 117494123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).