3-[(2-methylpyrazol-3-yl)sulfonylamino]-3-phenylpropanoic acid

C13H15N3O4S — CID 104709491

IUPAC3-[(2-methylpyrazol-3-yl)sulfonylamino]-3-phenylpropanoic acid
SMILESCn1nccc1S(=O)(=O)NC(CC(=O)O)c1ccccc1
InChIInChI=1S/C13H15N3O4S/c1-16-12(7-8-14-16)21(19,20)15-11(9-13(17)18)10-5-3-2-4-6-10/h2-8,11,15H,9H2,1H3,(H,17,18)
InChIKeyURGPTBGJVPSPKJ-UHFFFAOYSA-N
MW309.35 g/mol
LogP0.91
Rot. Bonds6

About 3-[(2-methylpyrazol-3-yl)sulfonylamino]-3-phenylpropanoic acid

3-[(2-methylpyrazol-3-yl)sulfonylamino]-3-phenylpropanoic acid (PubChem CID 104709491) has the molecular formula C13H15N3O4S and a molecular weight of 309.35 g/mol. Its IUPAC name is 3-[(2-methylpyrazol-3-yl)sulfonylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-[(2-methylpyrazol-3-yl)sulfonylamino]-3-phenylpropanoic acid
PubChem CID104709491
Molecular FormulaC13H15N3O4S
Molecular Weight309.35 g/mol
Exact Mass309.08
IUPAC Name3-[(2-methylpyrazol-3-yl)sulfonylamino]-3-phenylpropanoic acid
SMILESCn1nccc1S(=O)(=O)NC(CC(=O)O)c1ccccc1
InChIInChI=1S/C13H15N3O4S/c1-16-12(7-8-14-16)21(19,20)15-11(9-13(17)18)10-5-3-2-4-6-10/h2-8,11,15H,9H2,1H3,(H,17,18)
InChIKeyURGPTBGJVPSPKJ-UHFFFAOYSA-N
XLogP0.91
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(2-methylpyrazol-3-yl)sulfonylamino]butanoic acid
CID 104709527
3-[(2-methylpyrazol-3-yl)sulfonylamino]pentanoic acid
CID 104709744
(3S)-3-[(5-chloro-1-methylimidazol-2-yl)sulfonylamino]-3-phenylpropanoic acid
CID 167984054
3-phenyl-3-(1H-pyrrol-3-ylsulfonylamino)propanoic acid
CID 43294270
(3R)-3-[(2-methylphenyl)sulfonylamino]-3-phenylpropanoic acid
CID 726567
3-phenyl-3-(1H-pyrazol-5-ylsulfonylamino)propanoic acid
CID 102690630
N-(1-hydroxypropan-2-yl)-2-methylpyrazole-3-sulfonamide
CID 104710044
3-hydroxy-2-[(2-methylpyrazol-3-yl)sulfonylamino]butanoic acid
CID 104709498
(3S)-3-phenyl-3-(1H-1,2,4-triazol-5-ylsulfonylamino)propanoic acid
CID 167837089
2-[(2-methylpyrazol-3-yl)sulfonylamino]oxyacetic acid
CID 104709642
N-(1-hydroxypentan-3-yl)-2-methylpyrazole-3-sulfonamide
CID 104773039
N-[(2R)-1-hydroxybutan-2-yl]-2-methylpyrazole-3-sulfonamide
CID 104773164

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methylpyrazol-3-yl)sulfonylamino]-3-phenylpropanoic acid?
The IUPAC name of 3-[(2-methylpyrazol-3-yl)sulfonylamino]-3-phenylpropanoic acid (CID 104709491) is 3-[(2-methylpyrazol-3-yl)sulfonylamino]-3-phenylpropanoic acid.
What is the SMILES notation for 3-[(2-methylpyrazol-3-yl)sulfonylamino]-3-phenylpropanoic acid?
The canonical SMILES for 3-[(2-methylpyrazol-3-yl)sulfonylamino]-3-phenylpropanoic acid is Cn1nccc1S(=O)(=O)NC(CC(=O)O)c1ccccc1.
What is the InChIKey of 3-[(2-methylpyrazol-3-yl)sulfonylamino]-3-phenylpropanoic acid?
The InChIKey is URGPTBGJVPSPKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4S/c1-16-12(7-8-14-16)21(19,20)15-11(9-13(17)18)10-5-3-2-4-6-10/h2-8,11,15H,9H2,1H3,(H,17,18).
What are the key properties of 3-[(2-methylpyrazol-3-yl)sulfonylamino]-3-phenylpropanoic acid?
3-[(2-methylpyrazol-3-yl)sulfonylamino]-3-phenylpropanoic acid has a molecular weight of 309.35 g/mol, XLogP of 0.91, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylpyrazol-3-yl)sulfonylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 104709491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).