3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoic acid

C18H17N3O5S — CID 1177192

IUPAC3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoic acid
SMILESCc1c(NS(=O)(=O)c2cccc(C(=O)O)c2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C18H17N3O5S/c1-12-16(17(22)21(20(12)2)14-8-4-3-5-9-14)19-27(25,26)15-10-6-7-13(11-15)18(23)24/h3-11,19H,1-2H3,(H,23,24)
InChIKeyMKGJOSJIXMSQOS-UHFFFAOYSA-N
MW387.42 g/mol
LogP1.98
Rot. Bonds5

About 3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoic acid

3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoic acid (PubChem CID 1177192) has the molecular formula C18H17N3O5S and a molecular weight of 387.42 g/mol. Its IUPAC name is 3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoic acid
PubChem CID1177192
Molecular FormulaC18H17N3O5S
Molecular Weight387.42 g/mol
Exact Mass387.09
IUPAC Name3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoic acid
SMILESCc1c(NS(=O)(=O)c2cccc(C(=O)O)c2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C18H17N3O5S/c1-12-16(17(22)21(20(12)2)14-8-4-3-5-9-14)19-27(25,26)15-10-6-7-13(11-15)18(23)24/h3-11,19H,1-2H3,(H,23,24)
InChIKeyMKGJOSJIXMSQOS-UHFFFAOYSA-N
XLogP1.98
TPSA110.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.42
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-(Allyl-Phenyl-Sulfamoyl)-Benzoic Acid
CID 2386003
3-[Benzyl(phenyl)sulfamoyl]benzoic acid
CID 2389222
3-[Butyl(phenyl)sulfamoyl]benzoic acid
CID 2329095
3-(3-o-Tolylcarbamoyl-benzenesulfonylamino)-benzoic acid
CID 1069255
3-[(3-oxo-2,4-dihydroquinoxalin-1-yl)sulfonyl]benzoic Acid
CID 7996340
2-{[3-(1-Azepanylsulfonyl)-4-methylbenzoyl]amino}benzoic acid
CID 1316696
3-(2,5-Dioxo-3-phenyl-imidazolidine-1-sulfonyl)-benzoic acid
CID 10737216
2-({3-[(Cyclohexylamino)sulfonyl]-4-methylbenzoyl}amino)benzoic acid
CID 1356115
3-(Ethyl(phenyl)sulfamoyl)benzoic acid
CID 2329208
4-[Methyl(phenyl)sulfamoyl]benzoic acid
CID 2377201
Diethylsulfonamide Derivative, 13e
CID 11338397
3-({4-[(Dimethylamino)sulfonyl]benzoyl}amino)benzoic acid
CID 851384

Frequently Asked Questions

What is the IUPAC name of 3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoic acid?
The IUPAC name of 3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoic acid (CID 1177192) is 3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoic acid.
What is the SMILES notation for 3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoic acid?
The canonical SMILES for 3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoic acid is Cc1c(NS(=O)(=O)c2cccc(C(=O)O)c2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoic acid?
The InChIKey is MKGJOSJIXMSQOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O5S/c1-12-16(17(22)21(20(12)2)14-8-4-3-5-9-14)19-27(25,26)15-10-6-7-13(11-15)18(23)24/h3-11,19H,1-2H3,(H,23,24).
What are the key properties of 3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoic acid?
3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoic acid has a molecular weight of 387.42 g/mol, XLogP of 1.98, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoic acid is sourced from PubChem (CID 1177192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).