(Z)-2-(benzenesulfonyl)-3-(2-methylpyrazol-3-yl)prop-2-enenitrile

C13H11N3O2S — CID 978232

IUPAC(Z)-2-(benzenesulfonyl)-3-(2-methylpyrazol-3-yl)prop-2-enenitrile
SMILESCn1nccc1/C=C(/C#N)S(=O)(=O)c1ccccc1
InChIInChI=1S/C13H11N3O2S/c1-16-11(7-8-15-16)9-13(10-14)19(17,18)12-5-3-2-4-6-12/h2-9H,1H3/b13-9-
InChIKeyUMLHPXCDAOMKEO-LCYFTJDESA-N
MW273.32 g/mol
LogP1.76
Rot. Bonds3

About (Z)-2-(benzenesulfonyl)-3-(2-methylpyrazol-3-yl)prop-2-enenitrile

(Z)-2-(benzenesulfonyl)-3-(2-methylpyrazol-3-yl)prop-2-enenitrile (PubChem CID 978232) has the molecular formula C13H11N3O2S and a molecular weight of 273.32 g/mol. Its IUPAC name is (Z)-2-(benzenesulfonyl)-3-(2-methylpyrazol-3-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(benzenesulfonyl)-3-(2-methylpyrazol-3-yl)prop-2-enenitrile
PubChem CID978232
Molecular FormulaC13H11N3O2S
Molecular Weight273.32 g/mol
Exact Mass273.06
IUPAC Name(Z)-2-(benzenesulfonyl)-3-(2-methylpyrazol-3-yl)prop-2-enenitrile
SMILESCn1nccc1/C=C(/C#N)S(=O)(=O)c1ccccc1
InChIInChI=1S/C13H11N3O2S/c1-16-11(7-8-15-16)9-13(10-14)19(17,18)12-5-3-2-4-6-12/h2-9H,1H3/b13-9-
InChIKeyUMLHPXCDAOMKEO-LCYFTJDESA-N
XLogP1.76
TPSA75.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.32
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-(benzenesulfonyl)-3-(2-methylpyrazol-3-yl)prop-2-enenitrile?
The IUPAC name of (Z)-2-(benzenesulfonyl)-3-(2-methylpyrazol-3-yl)prop-2-enenitrile (CID 978232) is (Z)-2-(benzenesulfonyl)-3-(2-methylpyrazol-3-yl)prop-2-enenitrile.
What is the SMILES notation for (Z)-2-(benzenesulfonyl)-3-(2-methylpyrazol-3-yl)prop-2-enenitrile?
The canonical SMILES for (Z)-2-(benzenesulfonyl)-3-(2-methylpyrazol-3-yl)prop-2-enenitrile is Cn1nccc1/C=C(/C#N)S(=O)(=O)c1ccccc1.
What is the InChIKey of (Z)-2-(benzenesulfonyl)-3-(2-methylpyrazol-3-yl)prop-2-enenitrile?
The InChIKey is UMLHPXCDAOMKEO-LCYFTJDESA-N. The full InChI is InChI=1S/C13H11N3O2S/c1-16-11(7-8-15-16)9-13(10-14)19(17,18)12-5-3-2-4-6-12/h2-9H,1H3/b13-9-.
What are the key properties of (Z)-2-(benzenesulfonyl)-3-(2-methylpyrazol-3-yl)prop-2-enenitrile?
(Z)-2-(benzenesulfonyl)-3-(2-methylpyrazol-3-yl)prop-2-enenitrile has a molecular weight of 273.32 g/mol, XLogP of 1.76, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(benzenesulfonyl)-3-(2-methylpyrazol-3-yl)prop-2-enenitrile is sourced from PubChem (CID 978232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).