2-[4-[(2-prop-2-enylcyclohexyl)sulfamoyl]pyrazol-1-yl]acetic acid

C14H21N3O4S — CID 139014302

IUPAC2-[4-[(2-prop-2-enylcyclohexyl)sulfamoyl]pyrazol-1-yl]acetic acid
SMILESC=CCC1CCCCC1NS(=O)(=O)c1cnn(CC(=O)O)c1
InChIInChI=1S/C14H21N3O4S/c1-2-5-11-6-3-4-7-13(11)16-22(20,21)12-8-15-17(9-12)10-14(18)19/h2,8-9,11,13,16H,1,3-7,10H2,(H,18,19)
InChIKeyHHHGMVGUPGYLRD-UHFFFAOYSA-N
MW327.41 g/mol
LogP1.38
Rot. Bonds7

About 2-[4-[(2-prop-2-enylcyclohexyl)sulfamoyl]pyrazol-1-yl]acetic acid

2-[4-[(2-prop-2-enylcyclohexyl)sulfamoyl]pyrazol-1-yl]acetic acid (PubChem CID 139014302) has the molecular formula C14H21N3O4S and a molecular weight of 327.41 g/mol. Its IUPAC name is 2-[4-[(2-prop-2-enylcyclohexyl)sulfamoyl]pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(2-prop-2-enylcyclohexyl)sulfamoyl]pyrazol-1-yl]acetic acid
PubChem CID139014302
Molecular FormulaC14H21N3O4S
Molecular Weight327.41 g/mol
Exact Mass327.13
IUPAC Name2-[4-[(2-prop-2-enylcyclohexyl)sulfamoyl]pyrazol-1-yl]acetic acid
SMILESC=CCC1CCCCC1NS(=O)(=O)c1cnn(CC(=O)O)c1
InChIInChI=1S/C14H21N3O4S/c1-2-5-11-6-3-4-7-13(11)16-22(20,21)12-8-15-17(9-12)10-14(18)19/h2,8-9,11,13,16H,1,3-7,10H2,(H,18,19)
InChIKeyHHHGMVGUPGYLRD-UHFFFAOYSA-N
XLogP1.38
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-prop-2-enylcyclohexyl)sulfamoyl]pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[(2-prop-2-enylcyclohexyl)sulfamoyl]pyrazol-1-yl]acetic acid (CID 139014302) is 2-[4-[(2-prop-2-enylcyclohexyl)sulfamoyl]pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[(2-prop-2-enylcyclohexyl)sulfamoyl]pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[(2-prop-2-enylcyclohexyl)sulfamoyl]pyrazol-1-yl]acetic acid is C=CCC1CCCCC1NS(=O)(=O)c1cnn(CC(=O)O)c1.
What is the InChIKey of 2-[4-[(2-prop-2-enylcyclohexyl)sulfamoyl]pyrazol-1-yl]acetic acid?
The InChIKey is HHHGMVGUPGYLRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4S/c1-2-5-11-6-3-4-7-13(11)16-22(20,21)12-8-15-17(9-12)10-14(18)19/h2,8-9,11,13,16H,1,3-7,10H2,(H,18,19).
What are the key properties of 2-[4-[(2-prop-2-enylcyclohexyl)sulfamoyl]pyrazol-1-yl]acetic acid?
2-[4-[(2-prop-2-enylcyclohexyl)sulfamoyl]pyrazol-1-yl]acetic acid has a molecular weight of 327.41 g/mol, XLogP of 1.38, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-prop-2-enylcyclohexyl)sulfamoyl]pyrazol-1-yl]acetic acid is sourced from PubChem (CID 139014302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).