1-methyl-4-[(5-propan-2-yl-1H-pyrazol-3-yl)sulfamoyl]pyrrole-2-carboxylic acid

C12H16N4O4S — CID 104617525

IUPAC1-methyl-4-[(5-propan-2-yl-1H-pyrazol-3-yl)sulfamoyl]pyrrole-2-carboxylic acid
SMILESCC(C)c1cc(NS(=O)(=O)c2cc(C(=O)O)n(C)c2)n[nH]1
InChIInChI=1S/C12H16N4O4S/c1-7(2)9-5-11(14-13-9)15-21(19,20)8-4-10(12(17)18)16(3)6-8/h4-7H,1-3H3,(H,17,18)(H2,13,14,15)
InChIKeyYBIOFFTZBLWQLZ-UHFFFAOYSA-N
MW312.35 g/mol
LogP1.37
Rot. Bonds5

About 1-methyl-4-[(5-propan-2-yl-1H-pyrazol-3-yl)sulfamoyl]pyrrole-2-carboxylic acid

1-methyl-4-[(5-propan-2-yl-1H-pyrazol-3-yl)sulfamoyl]pyrrole-2-carboxylic acid (PubChem CID 104617525) has the molecular formula C12H16N4O4S and a molecular weight of 312.35 g/mol. Its IUPAC name is 1-methyl-4-[(5-propan-2-yl-1H-pyrazol-3-yl)sulfamoyl]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-methyl-4-[(5-propan-2-yl-1H-pyrazol-3-yl)sulfamoyl]pyrrole-2-carboxylic acid
PubChem CID104617525
Molecular FormulaC12H16N4O4S
Molecular Weight312.35 g/mol
Exact Mass312.09
IUPAC Name1-methyl-4-[(5-propan-2-yl-1H-pyrazol-3-yl)sulfamoyl]pyrrole-2-carboxylic acid
SMILESCC(C)c1cc(NS(=O)(=O)c2cc(C(=O)O)n(C)c2)n[nH]1
InChIInChI=1S/C12H16N4O4S/c1-7(2)9-5-11(14-13-9)15-21(19,20)8-4-10(12(17)18)16(3)6-8/h4-7H,1-3H3,(H,17,18)(H2,13,14,15)
InChIKeyYBIOFFTZBLWQLZ-UHFFFAOYSA-N
XLogP1.37
TPSA117.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-methyl-4-(1H-1,2,4-triazol-5-ylsulfamoyl)pyrrole-2-carboxylic acid
CID 63666659
4-[(5-bromo-4-methyl-2-pyridinyl)sulfamoyl]-1-methylpyrrole-2-carboxylic acid
CID 79735958
4-[[(2R)-2-hydroxypropyl]sulfamoyl]-1-methylpyrrole-2-carboxylic acid
CID 93081616
5-[(5-propan-2-yl-1H-pyrazol-3-yl)sulfamoyl]-1,3-thiazole-4-carboxylic acid
CID 104617510
1-phenyl-N-(5-propan-2-yl-1H-pyrazol-3-yl)pyrazole-4-sulfonamide
CID 75426525
1-methyl-4-methylsulfonylpyrrole-2-carboxylic acid
CID 130741951
3-fluoro-N-(5-propan-2-yl-1H-pyrazol-3-yl)benzenesulfonamide
CID 115686443
3-bromo-N-(5-propan-2-yl-1H-pyrazol-3-yl)benzenesulfonamide
CID 112697809
4-[(6-fluoro-3-pyridinyl)sulfamoyl]-1-methylpyrrole-2-carboxylic acid
CID 103777928
4-[(2-amino-2-oxoethoxy)sulfamoyl]-1-methylpyrrole-2-carboxylic acid
CID 112672409
N,N,1-trimethyl-4-[(5-naphthalen-2-yl-1H-pyrazol-3-yl)sulfamoyl]pyrrole-2-carboxamide
CID 86819251
4-[(2-chloro-3-pyridinyl)sulfamoyl]-1-methylpyrrole-2-carboxylic acid
CID 43245095

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[(5-propan-2-yl-1H-pyrazol-3-yl)sulfamoyl]pyrrole-2-carboxylic acid?
The IUPAC name of 1-methyl-4-[(5-propan-2-yl-1H-pyrazol-3-yl)sulfamoyl]pyrrole-2-carboxylic acid (CID 104617525) is 1-methyl-4-[(5-propan-2-yl-1H-pyrazol-3-yl)sulfamoyl]pyrrole-2-carboxylic acid.
What is the SMILES notation for 1-methyl-4-[(5-propan-2-yl-1H-pyrazol-3-yl)sulfamoyl]pyrrole-2-carboxylic acid?
The canonical SMILES for 1-methyl-4-[(5-propan-2-yl-1H-pyrazol-3-yl)sulfamoyl]pyrrole-2-carboxylic acid is CC(C)c1cc(NS(=O)(=O)c2cc(C(=O)O)n(C)c2)n[nH]1.
What is the InChIKey of 1-methyl-4-[(5-propan-2-yl-1H-pyrazol-3-yl)sulfamoyl]pyrrole-2-carboxylic acid?
The InChIKey is YBIOFFTZBLWQLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O4S/c1-7(2)9-5-11(14-13-9)15-21(19,20)8-4-10(12(17)18)16(3)6-8/h4-7H,1-3H3,(H,17,18)(H2,13,14,15).
What are the key properties of 1-methyl-4-[(5-propan-2-yl-1H-pyrazol-3-yl)sulfamoyl]pyrrole-2-carboxylic acid?
1-methyl-4-[(5-propan-2-yl-1H-pyrazol-3-yl)sulfamoyl]pyrrole-2-carboxylic acid has a molecular weight of 312.35 g/mol, XLogP of 1.37, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[(5-propan-2-yl-1H-pyrazol-3-yl)sulfamoyl]pyrrole-2-carboxylic acid is sourced from PubChem (CID 104617525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).