(Z)-2-(benzenesulfonyl)-3-(1-ethylpyrazol-4-yl)prop-2-enenitrile

C14H13N3O2S — CID 971404

IUPAC(Z)-2-(benzenesulfonyl)-3-(1-ethylpyrazol-4-yl)prop-2-enenitrile
SMILESCCn1cc(/C=C(/C#N)S(=O)(=O)c2ccccc2)cn1
InChIInChI=1S/C14H13N3O2S/c1-2-17-11-12(10-16-17)8-14(9-15)20(18,19)13-6-4-3-5-7-13/h3-8,10-11H,2H2,1H3/b14-8-
InChIKeyKWYIHWARNOBKIM-ZSOIEALJSA-N
MW287.34 g/mol
LogP2.24
Rot. Bonds4

About (Z)-2-(benzenesulfonyl)-3-(1-ethylpyrazol-4-yl)prop-2-enenitrile

(Z)-2-(benzenesulfonyl)-3-(1-ethylpyrazol-4-yl)prop-2-enenitrile (PubChem CID 971404) has the molecular formula C14H13N3O2S and a molecular weight of 287.34 g/mol. Its IUPAC name is (Z)-2-(benzenesulfonyl)-3-(1-ethylpyrazol-4-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(benzenesulfonyl)-3-(1-ethylpyrazol-4-yl)prop-2-enenitrile
PubChem CID971404
Molecular FormulaC14H13N3O2S
Molecular Weight287.34 g/mol
Exact Mass287.07
IUPAC Name(Z)-2-(benzenesulfonyl)-3-(1-ethylpyrazol-4-yl)prop-2-enenitrile
SMILESCCn1cc(/C=C(/C#N)S(=O)(=O)c2ccccc2)cn1
InChIInChI=1S/C14H13N3O2S/c1-2-17-11-12(10-16-17)8-14(9-15)20(18,19)13-6-4-3-5-7-13/h3-8,10-11H,2H2,1H3/b14-8-
InChIKeyKWYIHWARNOBKIM-ZSOIEALJSA-N
XLogP2.24
TPSA75.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 52.24
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-(1-ethylpyrazol-4-yl)prop-2-enenitrile?
The IUPAC name of (Z)-2-(benzenesulfonyl)-3-(1-ethylpyrazol-4-yl)prop-2-enenitrile (CID 971404) is (Z)-2-(benzenesulfonyl)-3-(1-ethylpyrazol-4-yl)prop-2-enenitrile.
What is the SMILES notation for (Z)-2-(benzenesulfonyl)-3-(1-ethylpyrazol-4-yl)prop-2-enenitrile?
The canonical SMILES for (Z)-2-(benzenesulfonyl)-3-(1-ethylpyrazol-4-yl)prop-2-enenitrile is CCn1cc(/C=C(/C#N)S(=O)(=O)c2ccccc2)cn1.
What is the InChIKey of (Z)-2-(benzenesulfonyl)-3-(1-ethylpyrazol-4-yl)prop-2-enenitrile?
The InChIKey is KWYIHWARNOBKIM-ZSOIEALJSA-N. The full InChI is InChI=1S/C14H13N3O2S/c1-2-17-11-12(10-16-17)8-14(9-15)20(18,19)13-6-4-3-5-7-13/h3-8,10-11H,2H2,1H3/b14-8-.
What are the key properties of (Z)-2-(benzenesulfonyl)-3-(1-ethylpyrazol-4-yl)prop-2-enenitrile?
(Z)-2-(benzenesulfonyl)-3-(1-ethylpyrazol-4-yl)prop-2-enenitrile has a molecular weight of 287.34 g/mol, XLogP of 2.24, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(benzenesulfonyl)-3-(1-ethylpyrazol-4-yl)prop-2-enenitrile is sourced from PubChem (CID 971404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).