2-[5-amino-3-(cyclohexylamino)-4-methylsulfonylpyrazol-1-yl]acetic acid

C12H20N4O4S — CID 102826301

IUPAC2-[5-amino-3-(cyclohexylamino)-4-methylsulfonylpyrazol-1-yl]acetic acid
SMILESCS(=O)(=O)c1c(NC2CCCCC2)nn(CC(=O)O)c1N
InChIInChI=1S/C12H20N4O4S/c1-21(19,20)10-11(13)16(7-9(17)18)15-12(10)14-8-5-3-2-4-6-8/h8H,2-7,13H2,1H3,(H,14,15)(H,17,18)
InChIKeyCIHZEKPGTDSFEV-UHFFFAOYSA-N
MW316.38 g/mol
LogP0.70
Rot. Bonds5

About 2-[5-amino-3-(cyclohexylamino)-4-methylsulfonylpyrazol-1-yl]acetic acid

2-[5-amino-3-(cyclohexylamino)-4-methylsulfonylpyrazol-1-yl]acetic acid (PubChem CID 102826301) has the molecular formula C12H20N4O4S and a molecular weight of 316.38 g/mol. Its IUPAC name is 2-[5-amino-3-(cyclohexylamino)-4-methylsulfonylpyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-amino-3-(cyclohexylamino)-4-methylsulfonylpyrazol-1-yl]acetic acid
PubChem CID102826301
Molecular FormulaC12H20N4O4S
Molecular Weight316.38 g/mol
Exact Mass316.12
IUPAC Name2-[5-amino-3-(cyclohexylamino)-4-methylsulfonylpyrazol-1-yl]acetic acid
SMILESCS(=O)(=O)c1c(NC2CCCCC2)nn(CC(=O)O)c1N
InChIInChI=1S/C12H20N4O4S/c1-21(19,20)10-11(13)16(7-9(17)18)15-12(10)14-8-5-3-2-4-6-8/h8H,2-7,13H2,1H3,(H,14,15)(H,17,18)
InChIKeyCIHZEKPGTDSFEV-UHFFFAOYSA-N
XLogP0.70
TPSA127.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[5-amino-3-(cyclohexylamino)-4-methylsulfonylpyrazol-1-yl]acetic acid?
The IUPAC name of 2-[5-amino-3-(cyclohexylamino)-4-methylsulfonylpyrazol-1-yl]acetic acid (CID 102826301) is 2-[5-amino-3-(cyclohexylamino)-4-methylsulfonylpyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[5-amino-3-(cyclohexylamino)-4-methylsulfonylpyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[5-amino-3-(cyclohexylamino)-4-methylsulfonylpyrazol-1-yl]acetic acid is CS(=O)(=O)c1c(NC2CCCCC2)nn(CC(=O)O)c1N.
What is the InChIKey of 2-[5-amino-3-(cyclohexylamino)-4-methylsulfonylpyrazol-1-yl]acetic acid?
The InChIKey is CIHZEKPGTDSFEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O4S/c1-21(19,20)10-11(13)16(7-9(17)18)15-12(10)14-8-5-3-2-4-6-8/h8H,2-7,13H2,1H3,(H,14,15)(H,17,18).
What are the key properties of 2-[5-amino-3-(cyclohexylamino)-4-methylsulfonylpyrazol-1-yl]acetic acid?
2-[5-amino-3-(cyclohexylamino)-4-methylsulfonylpyrazol-1-yl]acetic acid has a molecular weight of 316.38 g/mol, XLogP of 0.70, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-amino-3-(cyclohexylamino)-4-methylsulfonylpyrazol-1-yl]acetic acid is sourced from PubChem (CID 102826301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).