4-(aminomethyl)-N-methylbenzenesulfonamide;1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carboxylic acid

C21H20FN5O4S — CID 172762126

IUPAC4-(aminomethyl)-N-methylbenzenesulfonamide;1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carboxylic acid
SMILESCNS(=O)(=O)c1ccc(CN)cc1.O=C(O)c1cncc2c1cnn2-c1ccc(F)cc1
InChIInChI=1S/C13H8FN3O2.C8H12N2O2S/c14-8-1-3-9(4-2-8)17-12-7-15-5-11(13(18)19)10(12)6-16-17;1-10-13(11,12)8-4-2-7(6-9)3-5-8/h1-7H,(H,18,19);2-5,10H,6,9H2,1H3
InChIKeyLVEHGIIRWKMLOW-UHFFFAOYSA-N
MW457.49 g/mol
LogP2.31
Rot. Bonds5

About 4-(aminomethyl)-N-methylbenzenesulfonamide;1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carboxylic acid

4-(aminomethyl)-N-methylbenzenesulfonamide;1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carboxylic acid (PubChem CID 172762126) has the molecular formula C21H20FN5O4S and a molecular weight of 457.49 g/mol. Its IUPAC name is 4-(aminomethyl)-N-methylbenzenesulfonamide;1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name4-(aminomethyl)-N-methylbenzenesulfonamide;1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carboxylic acid
PubChem CID172762126
Molecular FormulaC21H20FN5O4S
Molecular Weight457.49 g/mol
Exact Mass457.12
IUPAC Name4-(aminomethyl)-N-methylbenzenesulfonamide;1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carboxylic acid
SMILESCNS(=O)(=O)c1ccc(CN)cc1.O=C(O)c1cncc2c1cnn2-c1ccc(F)cc1
InChIInChI=1S/C13H8FN3O2.C8H12N2O2S/c14-8-1-3-9(4-2-8)17-12-7-15-5-11(13(18)19)10(12)6-16-17;1-10-13(11,12)8-4-2-7(6-9)3-5-8/h1-7H,(H,18,19);2-5,10H,6,9H2,1H3
InChIKeyLVEHGIIRWKMLOW-UHFFFAOYSA-N
XLogP2.31
TPSA140.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.49
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-methylbenzenesulfonamide;1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carboxylic acid?
The IUPAC name of 4-(aminomethyl)-N-methylbenzenesulfonamide;1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carboxylic acid (CID 172762126) is 4-(aminomethyl)-N-methylbenzenesulfonamide;1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carboxylic acid.
What is the SMILES notation for 4-(aminomethyl)-N-methylbenzenesulfonamide;1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carboxylic acid?
The canonical SMILES for 4-(aminomethyl)-N-methylbenzenesulfonamide;1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carboxylic acid is CNS(=O)(=O)c1ccc(CN)cc1.O=C(O)c1cncc2c1cnn2-c1ccc(F)cc1.
What is the InChIKey of 4-(aminomethyl)-N-methylbenzenesulfonamide;1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carboxylic acid?
The InChIKey is LVEHGIIRWKMLOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8FN3O2.C8H12N2O2S/c14-8-1-3-9(4-2-8)17-12-7-15-5-11(13(18)19)10(12)6-16-17;1-10-13(11,12)8-4-2-7(6-9)3-5-8/h1-7H,(H,18,19);2-5,10H,6,9H2,1H3.
What are the key properties of 4-(aminomethyl)-N-methylbenzenesulfonamide;1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carboxylic acid?
4-(aminomethyl)-N-methylbenzenesulfonamide;1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carboxylic acid has a molecular weight of 457.49 g/mol, XLogP of 2.31, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-methylbenzenesulfonamide;1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carboxylic acid is sourced from PubChem (CID 172762126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).