3-[4-[propan-2-yl(prop-2-enyl)sulfamoyl]pyrazol-1-yl]propanoic acid

C12H19N3O4S — CID 60952039

IUPAC3-[4-[propan-2-yl(prop-2-enyl)sulfamoyl]pyrazol-1-yl]propanoic acid
SMILESC=CCN(C(C)C)S(=O)(=O)c1cnn(CCC(=O)O)c1
InChIInChI=1S/C12H19N3O4S/c1-4-6-15(10(2)3)20(18,19)11-8-13-14(9-11)7-5-12(16)17/h4,8-10H,1,5-7H2,2-3H3,(H,16,17)
InChIKeyMANHBHYMKBITMW-UHFFFAOYSA-N
MW301.37 g/mol
LogP0.94
Rot. Bonds8

About 3-[4-[propan-2-yl(prop-2-enyl)sulfamoyl]pyrazol-1-yl]propanoic acid

3-[4-[propan-2-yl(prop-2-enyl)sulfamoyl]pyrazol-1-yl]propanoic acid (PubChem CID 60952039) has the molecular formula C12H19N3O4S and a molecular weight of 301.37 g/mol. Its IUPAC name is 3-[4-[propan-2-yl(prop-2-enyl)sulfamoyl]pyrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[propan-2-yl(prop-2-enyl)sulfamoyl]pyrazol-1-yl]propanoic acid
PubChem CID60952039
Molecular FormulaC12H19N3O4S
Molecular Weight301.37 g/mol
Exact Mass301.11
IUPAC Name3-[4-[propan-2-yl(prop-2-enyl)sulfamoyl]pyrazol-1-yl]propanoic acid
SMILESC=CCN(C(C)C)S(=O)(=O)c1cnn(CCC(=O)O)c1
InChIInChI=1S/C12H19N3O4S/c1-4-6-15(10(2)3)20(18,19)11-8-13-14(9-11)7-5-12(16)17/h4,8-10H,1,5-7H2,2-3H3,(H,16,17)
InChIKeyMANHBHYMKBITMW-UHFFFAOYSA-N
XLogP0.94
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-[4-(prop-2-enylsulfamoyl)pyrazol-1-yl]propanoic acid
CID 43513626
3-[4-[butyl(ethyl)sulfamoyl]pyrazol-1-yl]propanoic acid
CID 43513598
3-[4-[3-hydroxypropyl(methyl)sulfamoyl]pyrazol-1-yl]propanoic acid
CID 114230136
1-methyl-4-[propan-2-yl(prop-2-enyl)sulfamoyl]pyrrole-2-carboxylic acid
CID 54876209
3-[4-[[(2S)-2-hydroxypropyl]sulfamoyl]pyrazol-1-yl]propanoic acid
CID 107216092
2-[4-[3-hydroxypropyl(propan-2-yl)sulfamoyl]pyrazol-1-yl]acetic acid
CID 61039541
3-[4-(3-methylpentan-2-ylsulfamoyl)pyrazol-1-yl]propanoic acid
CID 61463326
3-[4-[2-cyanoethyl(ethyl)sulfamoyl]pyrazol-1-yl]propanoic acid
CID 60950772
3-[4-[cyclopentyl(ethyl)sulfamoyl]pyrazol-1-yl]propanoic acid
CID 43541006
3-[4-(ethylsulfamoyl)pyrazol-1-yl]propanoic acid
CID 43513520
3-[4-(3,4-dimethylpyrrolidin-1-yl)sulfonylpyrazol-1-yl]propanoic acid
CID 79188745
3-[4-(2-methylpropoxysulfamoyl)pyrazol-1-yl]propanoic acid
CID 82706470

Frequently Asked Questions

What is the IUPAC name of 3-[4-[propan-2-yl(prop-2-enyl)sulfamoyl]pyrazol-1-yl]propanoic acid?
The IUPAC name of 3-[4-[propan-2-yl(prop-2-enyl)sulfamoyl]pyrazol-1-yl]propanoic acid (CID 60952039) is 3-[4-[propan-2-yl(prop-2-enyl)sulfamoyl]pyrazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[propan-2-yl(prop-2-enyl)sulfamoyl]pyrazol-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[propan-2-yl(prop-2-enyl)sulfamoyl]pyrazol-1-yl]propanoic acid is C=CCN(C(C)C)S(=O)(=O)c1cnn(CCC(=O)O)c1.
What is the InChIKey of 3-[4-[propan-2-yl(prop-2-enyl)sulfamoyl]pyrazol-1-yl]propanoic acid?
The InChIKey is MANHBHYMKBITMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4S/c1-4-6-15(10(2)3)20(18,19)11-8-13-14(9-11)7-5-12(16)17/h4,8-10H,1,5-7H2,2-3H3,(H,16,17).
What are the key properties of 3-[4-[propan-2-yl(prop-2-enyl)sulfamoyl]pyrazol-1-yl]propanoic acid?
3-[4-[propan-2-yl(prop-2-enyl)sulfamoyl]pyrazol-1-yl]propanoic acid has a molecular weight of 301.37 g/mol, XLogP of 0.94, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[propan-2-yl(prop-2-enyl)sulfamoyl]pyrazol-1-yl]propanoic acid is sourced from PubChem (CID 60952039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).