5-[[2-(methylaminomethyl)phenyl]sulfamoyl]-1H-pyrazole-4-carboxylic acid

C12H14N4O4S — CID 61403636

IUPAC5-[[2-(methylaminomethyl)phenyl]sulfamoyl]-1H-pyrazole-4-carboxylic acid
SMILESCNCc1ccccc1NS(=O)(=O)c1[nH]ncc1C(=O)O
InChIInChI=1S/C12H14N4O4S/c1-13-6-8-4-2-3-5-10(8)16-21(19,20)11-9(12(17)18)7-14-15-11/h2-5,7,13,16H,6H2,1H3,(H,14,15)(H,17,18)
InChIKeyMNVLKYAEKBQZQR-UHFFFAOYSA-N
MW310.34 g/mol
LogP0.63
Rot. Bonds6

About 5-[[2-(methylaminomethyl)phenyl]sulfamoyl]-1H-pyrazole-4-carboxylic acid

5-[[2-(methylaminomethyl)phenyl]sulfamoyl]-1H-pyrazole-4-carboxylic acid (PubChem CID 61403636) has the molecular formula C12H14N4O4S and a molecular weight of 310.34 g/mol. Its IUPAC name is 5-[[2-(methylaminomethyl)phenyl]sulfamoyl]-1H-pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[[2-(methylaminomethyl)phenyl]sulfamoyl]-1H-pyrazole-4-carboxylic acid
PubChem CID61403636
Molecular FormulaC12H14N4O4S
Molecular Weight310.34 g/mol
Exact Mass310.07
IUPAC Name5-[[2-(methylaminomethyl)phenyl]sulfamoyl]-1H-pyrazole-4-carboxylic acid
SMILESCNCc1ccccc1NS(=O)(=O)c1[nH]ncc1C(=O)O
InChIInChI=1S/C12H14N4O4S/c1-13-6-8-4-2-3-5-10(8)16-21(19,20)11-9(12(17)18)7-14-15-11/h2-5,7,13,16H,6H2,1H3,(H,14,15)(H,17,18)
InChIKeyMNVLKYAEKBQZQR-UHFFFAOYSA-N
XLogP0.63
TPSA124.18 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.34
LogP ≤ 50.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

5-methyl-N-[2-(methylaminomethyl)phenyl]-1H-pyrazole-4-sulfonamide
CID 60910701
5-[(2,3-difluorophenyl)sulfamoyl]-1H-pyrazole-4-carboxylic acid
CID 61075738
5-[[2-(dimethylamino)-3-pyridinyl]sulfamoyl]-1H-pyrazole-4-carboxylic acid
CID 60912283
5-[(4-methylphenyl)sulfamoyl]-1H-pyrazole-4-carboxylic acid
CID 54934211
5-[(2,3,4-trifluorophenyl)sulfamoyl]-1H-pyrazole-4-carboxylic acid
CID 60911015
N-(5-chloro-2-fluorophenyl)-4-(methylaminomethyl)-1H-pyrazole-5-sulfonamide
CID 106030354
N-(3-fluoro-4-pyridinyl)-4-(methylaminomethyl)-1H-pyrazole-5-sulfonamide
CID 106090077
ethyl 5-[(2-iodophenyl)sulfamoyl]-1H-pyrazole-4-carboxylate
CID 60712737
5-[(4-bromo-2,3-dichlorophenyl)sulfamoyl]-1H-pyrazole-4-carboxylic acid
CID 107787367
N-(5-bromo-2-chlorophenyl)-4-(methylaminomethyl)-1H-pyrazole-5-sulfonamide
CID 106056684
N-(4-chlorophenyl)-4-(methylaminomethyl)-1H-pyrazole-5-sulfonamide
CID 106060777
ethyl 5-[(2-propan-2-ylphenyl)sulfamoyl]-1H-pyrazole-4-carboxylate
CID 46510750

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(methylaminomethyl)phenyl]sulfamoyl]-1H-pyrazole-4-carboxylic acid?
The IUPAC name of 5-[[2-(methylaminomethyl)phenyl]sulfamoyl]-1H-pyrazole-4-carboxylic acid (CID 61403636) is 5-[[2-(methylaminomethyl)phenyl]sulfamoyl]-1H-pyrazole-4-carboxylic acid.
What is the SMILES notation for 5-[[2-(methylaminomethyl)phenyl]sulfamoyl]-1H-pyrazole-4-carboxylic acid?
The canonical SMILES for 5-[[2-(methylaminomethyl)phenyl]sulfamoyl]-1H-pyrazole-4-carboxylic acid is CNCc1ccccc1NS(=O)(=O)c1[nH]ncc1C(=O)O.
What is the InChIKey of 5-[[2-(methylaminomethyl)phenyl]sulfamoyl]-1H-pyrazole-4-carboxylic acid?
The InChIKey is MNVLKYAEKBQZQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O4S/c1-13-6-8-4-2-3-5-10(8)16-21(19,20)11-9(12(17)18)7-14-15-11/h2-5,7,13,16H,6H2,1H3,(H,14,15)(H,17,18).
What are the key properties of 5-[[2-(methylaminomethyl)phenyl]sulfamoyl]-1H-pyrazole-4-carboxylic acid?
5-[[2-(methylaminomethyl)phenyl]sulfamoyl]-1H-pyrazole-4-carboxylic acid has a molecular weight of 310.34 g/mol, XLogP of 0.63, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(methylaminomethyl)phenyl]sulfamoyl]-1H-pyrazole-4-carboxylic acid is sourced from PubChem (CID 61403636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).