4-ethyl-1-(1H-pyrazol-5-ylsulfonylamino)cyclohexane-1-carboxylic acid

C12H19N3O4S — CID 102690677

IUPAC4-ethyl-1-(1H-pyrazol-5-ylsulfonylamino)cyclohexane-1-carboxylic acid
SMILESCCC1CCC(NS(=O)(=O)c2ccn[nH]2)(C(=O)O)CC1
InChIInChI=1S/C12H19N3O4S/c1-2-9-3-6-12(7-4-9,11(16)17)15-20(18,19)10-5-8-13-14-10/h5,8-9,15H,2-4,6-7H2,1H3,(H,13,14)(H,16,17)
InChIKeyYXSMINJXYDZVIC-UHFFFAOYSA-N
MW301.37 g/mol
LogP1.11
Rot. Bonds5

About 4-ethyl-1-(1H-pyrazol-5-ylsulfonylamino)cyclohexane-1-carboxylic acid

4-ethyl-1-(1H-pyrazol-5-ylsulfonylamino)cyclohexane-1-carboxylic acid (PubChem CID 102690677) has the molecular formula C12H19N3O4S and a molecular weight of 301.37 g/mol. Its IUPAC name is 4-ethyl-1-(1H-pyrazol-5-ylsulfonylamino)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-ethyl-1-(1H-pyrazol-5-ylsulfonylamino)cyclohexane-1-carboxylic acid
PubChem CID102690677
Molecular FormulaC12H19N3O4S
Molecular Weight301.37 g/mol
Exact Mass301.11
IUPAC Name4-ethyl-1-(1H-pyrazol-5-ylsulfonylamino)cyclohexane-1-carboxylic acid
SMILESCCC1CCC(NS(=O)(=O)c2ccn[nH]2)(C(=O)O)CC1
InChIInChI=1S/C12H19N3O4S/c1-2-9-3-6-12(7-4-9,11(16)17)15-20(18,19)10-5-8-13-14-10/h5,8-9,15H,2-4,6-7H2,1H3,(H,13,14)(H,16,17)
InChIKeyYXSMINJXYDZVIC-UHFFFAOYSA-N
XLogP1.11
TPSA112.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1-(1H-pyrazol-5-ylsulfonylamino)cyclohexane-1-carboxylic acid?
The IUPAC name of 4-ethyl-1-(1H-pyrazol-5-ylsulfonylamino)cyclohexane-1-carboxylic acid (CID 102690677) is 4-ethyl-1-(1H-pyrazol-5-ylsulfonylamino)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-ethyl-1-(1H-pyrazol-5-ylsulfonylamino)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-ethyl-1-(1H-pyrazol-5-ylsulfonylamino)cyclohexane-1-carboxylic acid is CCC1CCC(NS(=O)(=O)c2ccn[nH]2)(C(=O)O)CC1.
What is the InChIKey of 4-ethyl-1-(1H-pyrazol-5-ylsulfonylamino)cyclohexane-1-carboxylic acid?
The InChIKey is YXSMINJXYDZVIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4S/c1-2-9-3-6-12(7-4-9,11(16)17)15-20(18,19)10-5-8-13-14-10/h5,8-9,15H,2-4,6-7H2,1H3,(H,13,14)(H,16,17).
What are the key properties of 4-ethyl-1-(1H-pyrazol-5-ylsulfonylamino)cyclohexane-1-carboxylic acid?
4-ethyl-1-(1H-pyrazol-5-ylsulfonylamino)cyclohexane-1-carboxylic acid has a molecular weight of 301.37 g/mol, XLogP of 1.11, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1-(1H-pyrazol-5-ylsulfonylamino)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 102690677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).