[3-[2-fluoro-3-(1H-pyrazol-5-ylsulfonyl)prop-1-enyl]phenyl]methanamine

C13H14FN3O2S — CID 174313094

IUPAC[3-[2-fluoro-3-(1H-pyrazol-5-ylsulfonyl)prop-1-enyl]phenyl]methanamine
SMILESNCc1cccc(C=C(F)CS(=O)(=O)c2ccn[nH]2)c1
InChIInChI=1S/C13H14FN3O2S/c14-12(7-10-2-1-3-11(6-10)8-15)9-20(18,19)13-4-5-16-17-13/h1-7H,8-9,15H2,(H,16,17)
InChIKeyHMCDYBTZABVOCC-UHFFFAOYSA-N
MW295.34 g/mol
LogP1.65
Rot. Bonds5

About [3-[2-fluoro-3-(1H-pyrazol-5-ylsulfonyl)prop-1-enyl]phenyl]methanamine

[3-[2-fluoro-3-(1H-pyrazol-5-ylsulfonyl)prop-1-enyl]phenyl]methanamine (PubChem CID 174313094) has the molecular formula C13H14FN3O2S and a molecular weight of 295.34 g/mol. Its IUPAC name is [3-[2-fluoro-3-(1H-pyrazol-5-ylsulfonyl)prop-1-enyl]phenyl]methanamine.

Molecular Properties

Compound Name[3-[2-fluoro-3-(1H-pyrazol-5-ylsulfonyl)prop-1-enyl]phenyl]methanamine
PubChem CID174313094
Molecular FormulaC13H14FN3O2S
Molecular Weight295.34 g/mol
Exact Mass295.08
IUPAC Name[3-[2-fluoro-3-(1H-pyrazol-5-ylsulfonyl)prop-1-enyl]phenyl]methanamine
SMILESNCc1cccc(C=C(F)CS(=O)(=O)c2ccn[nH]2)c1
InChIInChI=1S/C13H14FN3O2S/c14-12(7-10-2-1-3-11(6-10)8-15)9-20(18,19)13-4-5-16-17-13/h1-7H,8-9,15H2,(H,16,17)
InChIKeyHMCDYBTZABVOCC-UHFFFAOYSA-N
XLogP1.65
TPSA88.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-[2-fluoro-3-(1H-pyrazol-5-ylsulfonyl)prop-1-enyl]phenyl]methanamine?
The IUPAC name of [3-[2-fluoro-3-(1H-pyrazol-5-ylsulfonyl)prop-1-enyl]phenyl]methanamine (CID 174313094) is [3-[2-fluoro-3-(1H-pyrazol-5-ylsulfonyl)prop-1-enyl]phenyl]methanamine.
What is the SMILES notation for [3-[2-fluoro-3-(1H-pyrazol-5-ylsulfonyl)prop-1-enyl]phenyl]methanamine?
The canonical SMILES for [3-[2-fluoro-3-(1H-pyrazol-5-ylsulfonyl)prop-1-enyl]phenyl]methanamine is NCc1cccc(C=C(F)CS(=O)(=O)c2ccn[nH]2)c1.
What is the InChIKey of [3-[2-fluoro-3-(1H-pyrazol-5-ylsulfonyl)prop-1-enyl]phenyl]methanamine?
The InChIKey is HMCDYBTZABVOCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O2S/c14-12(7-10-2-1-3-11(6-10)8-15)9-20(18,19)13-4-5-16-17-13/h1-7H,8-9,15H2,(H,16,17).
What are the key properties of [3-[2-fluoro-3-(1H-pyrazol-5-ylsulfonyl)prop-1-enyl]phenyl]methanamine?
[3-[2-fluoro-3-(1H-pyrazol-5-ylsulfonyl)prop-1-enyl]phenyl]methanamine has a molecular weight of 295.34 g/mol, XLogP of 1.65, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-fluoro-3-(1H-pyrazol-5-ylsulfonyl)prop-1-enyl]phenyl]methanamine is sourced from PubChem (CID 174313094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).