3-[4-methyl-N-(1H-pyrazol-5-ylsulfonyl)anilino]propanoic acid

C13H15N3O4S — CID 102690705

IUPAC3-[4-methyl-N-(1H-pyrazol-5-ylsulfonyl)anilino]propanoic acid
SMILESCc1ccc(N(CCC(=O)O)S(=O)(=O)c2ccn[nH]2)cc1
InChIInChI=1S/C13H15N3O4S/c1-10-2-4-11(5-3-10)16(9-7-13(17)18)21(19,20)12-6-8-14-15-12/h2-6,8H,7,9H2,1H3,(H,14,15)(H,17,18)
InChIKeyVDUFKXYYIBDGBE-UHFFFAOYSA-N
MW309.35 g/mol
LogP1.39
Rot. Bonds6

About 3-[4-methyl-N-(1H-pyrazol-5-ylsulfonyl)anilino]propanoic acid

3-[4-methyl-N-(1H-pyrazol-5-ylsulfonyl)anilino]propanoic acid (PubChem CID 102690705) has the molecular formula C13H15N3O4S and a molecular weight of 309.35 g/mol. Its IUPAC name is 3-[4-methyl-N-(1H-pyrazol-5-ylsulfonyl)anilino]propanoic acid.

Molecular Properties

Compound Name3-[4-methyl-N-(1H-pyrazol-5-ylsulfonyl)anilino]propanoic acid
PubChem CID102690705
Molecular FormulaC13H15N3O4S
Molecular Weight309.35 g/mol
Exact Mass309.08
IUPAC Name3-[4-methyl-N-(1H-pyrazol-5-ylsulfonyl)anilino]propanoic acid
SMILESCc1ccc(N(CCC(=O)O)S(=O)(=O)c2ccn[nH]2)cc1
InChIInChI=1S/C13H15N3O4S/c1-10-2-4-11(5-3-10)16(9-7-13(17)18)21(19,20)12-6-8-14-15-12/h2-6,8H,7,9H2,1H3,(H,14,15)(H,17,18)
InChIKeyVDUFKXYYIBDGBE-UHFFFAOYSA-N
XLogP1.39
TPSA103.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-bromo-N-(4-methylphenyl)sulfonylanilino)butanoic acid
CID 50890687
3-(4-methyl-N-[methyl(propan-2-yl)sulfamoyl]anilino)propanoic acid
CID 61455541
3-(N-butylsulfonyl-4-methylanilino)propanoic acid
CID 60827496
N-(3-aminopropyl)-N-(4-methoxyphenyl)-1H-pyrazole-5-sulfonamide
CID 102690371
3-(4-methyl-N-(2-nitrophenyl)sulfonylanilino)propanoic acid
CID 50889885
3-(4-methyl-N-prop-2-ynylanilino)propanoic acid
CID 60840079
3-[N-(2-ethylsulfonylethyl)-4-methylanilino]propanoic acid
CID 60839394
2-(1H-pyrazol-5-ylsulfonylamino)acetic acid
CID 102690627
3-(4-methyl-N-methylsulfonylanilino)-N-(pyridin-4-ylmethyl)propanamide
CID 113141907
4-methyl-5-(1H-pyrazol-5-ylsulfonylamino)pentanoic acid
CID 102690942
2-[3-[N-(benzenesulfonyl)-4-methylanilino]propanoylamino]propanoic acid
CID 119225111
(2R)-2-[3-[N-(benzenesulfonyl)-4-methylanilino]propanoylamino]propanoic acid
CID 119243865

Frequently Asked Questions

What is the IUPAC name of 3-[4-methyl-N-(1H-pyrazol-5-ylsulfonyl)anilino]propanoic acid?
The IUPAC name of 3-[4-methyl-N-(1H-pyrazol-5-ylsulfonyl)anilino]propanoic acid (CID 102690705) is 3-[4-methyl-N-(1H-pyrazol-5-ylsulfonyl)anilino]propanoic acid.
What is the SMILES notation for 3-[4-methyl-N-(1H-pyrazol-5-ylsulfonyl)anilino]propanoic acid?
The canonical SMILES for 3-[4-methyl-N-(1H-pyrazol-5-ylsulfonyl)anilino]propanoic acid is Cc1ccc(N(CCC(=O)O)S(=O)(=O)c2ccn[nH]2)cc1.
What is the InChIKey of 3-[4-methyl-N-(1H-pyrazol-5-ylsulfonyl)anilino]propanoic acid?
The InChIKey is VDUFKXYYIBDGBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4S/c1-10-2-4-11(5-3-10)16(9-7-13(17)18)21(19,20)12-6-8-14-15-12/h2-6,8H,7,9H2,1H3,(H,14,15)(H,17,18).
What are the key properties of 3-[4-methyl-N-(1H-pyrazol-5-ylsulfonyl)anilino]propanoic acid?
3-[4-methyl-N-(1H-pyrazol-5-ylsulfonyl)anilino]propanoic acid has a molecular weight of 309.35 g/mol, XLogP of 1.39, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-methyl-N-(1H-pyrazol-5-ylsulfonyl)anilino]propanoic acid is sourced from PubChem (CID 102690705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).