[3-fluoro-4-[4-(3-methylsulfonylphenyl)pyrazol-1-yl]but-2-enyl] carbamate

C15H16FN3O4S — CID 174990227

IUPAC[3-fluoro-4-[4-(3-methylsulfonylphenyl)pyrazol-1-yl]but-2-enyl] carbamate
SMILESCS(=O)(=O)c1cccc(-c2cnn(CC(F)=CCOC(N)=O)c2)c1
InChIInChI=1S/C15H16FN3O4S/c1-24(21,22)14-4-2-3-11(7-14)12-8-18-19(9-12)10-13(16)5-6-23-15(17)20/h2-5,7-9H,6,10H2,1H3,(H2,17,20)
InChIKeyGTUBGLGROPFMCQ-UHFFFAOYSA-N
MW353.38 g/mol
LogP1.90
Rot. Bonds6

About [3-fluoro-4-[4-(3-methylsulfonylphenyl)pyrazol-1-yl]but-2-enyl] carbamate

[3-fluoro-4-[4-(3-methylsulfonylphenyl)pyrazol-1-yl]but-2-enyl] carbamate (PubChem CID 174990227) has the molecular formula C15H16FN3O4S and a molecular weight of 353.38 g/mol. Its IUPAC name is [3-fluoro-4-[4-(3-methylsulfonylphenyl)pyrazol-1-yl]but-2-enyl] carbamate.

Molecular Properties

Compound Name[3-fluoro-4-[4-(3-methylsulfonylphenyl)pyrazol-1-yl]but-2-enyl] carbamate
PubChem CID174990227
Molecular FormulaC15H16FN3O4S
Molecular Weight353.38 g/mol
Exact Mass353.08
IUPAC Name[3-fluoro-4-[4-(3-methylsulfonylphenyl)pyrazol-1-yl]but-2-enyl] carbamate
SMILESCS(=O)(=O)c1cccc(-c2cnn(CC(F)=CCOC(N)=O)c2)c1
InChIInChI=1S/C15H16FN3O4S/c1-24(21,22)14-4-2-3-11(7-14)12-8-18-19(9-12)10-13(16)5-6-23-15(17)20/h2-5,7-9H,6,10H2,1H3,(H2,17,20)
InChIKeyGTUBGLGROPFMCQ-UHFFFAOYSA-N
XLogP1.90
TPSA104.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-fluoro-4-[4-(3-methylsulfonylphenyl)pyrazol-1-yl]but-2-enyl] carbamate?
The IUPAC name of [3-fluoro-4-[4-(3-methylsulfonylphenyl)pyrazol-1-yl]but-2-enyl] carbamate (CID 174990227) is [3-fluoro-4-[4-(3-methylsulfonylphenyl)pyrazol-1-yl]but-2-enyl] carbamate.
What is the SMILES notation for [3-fluoro-4-[4-(3-methylsulfonylphenyl)pyrazol-1-yl]but-2-enyl] carbamate?
The canonical SMILES for [3-fluoro-4-[4-(3-methylsulfonylphenyl)pyrazol-1-yl]but-2-enyl] carbamate is CS(=O)(=O)c1cccc(-c2cnn(CC(F)=CCOC(N)=O)c2)c1.
What is the InChIKey of [3-fluoro-4-[4-(3-methylsulfonylphenyl)pyrazol-1-yl]but-2-enyl] carbamate?
The InChIKey is GTUBGLGROPFMCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN3O4S/c1-24(21,22)14-4-2-3-11(7-14)12-8-18-19(9-12)10-13(16)5-6-23-15(17)20/h2-5,7-9H,6,10H2,1H3,(H2,17,20).
What are the key properties of [3-fluoro-4-[4-(3-methylsulfonylphenyl)pyrazol-1-yl]but-2-enyl] carbamate?
[3-fluoro-4-[4-(3-methylsulfonylphenyl)pyrazol-1-yl]but-2-enyl] carbamate has a molecular weight of 353.38 g/mol, XLogP of 1.90, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-4-[4-(3-methylsulfonylphenyl)pyrazol-1-yl]but-2-enyl] carbamate is sourced from PubChem (CID 174990227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).