(Z)-2-(benzenesulfonyl)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enenitrile

C26H17N3O3S — CID 2196306

IUPAC(Z)-2-(benzenesulfonyl)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enenitrile
SMILESN#C/C(=C/c1cn(-c2ccccc2)nc1-c1cc2ccccc2o1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C26H17N3O3S/c27-17-23(33(30,31)22-12-5-2-6-13-22)15-20-18-29(21-10-3-1-4-11-21)28-26(20)25-16-19-9-7-8-14-24(19)32-25/h1-16,18H/b23-15-
InChIKeyZDHOYNSFUFSIEG-HAHDFKILSA-N
MW451.51 g/mol
LogP5.62
Rot. Bonds5

About (Z)-2-(benzenesulfonyl)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enenitrile

(Z)-2-(benzenesulfonyl)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enenitrile (PubChem CID 2196306) has the molecular formula C26H17N3O3S and a molecular weight of 451.51 g/mol. Its IUPAC name is (Z)-2-(benzenesulfonyl)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(benzenesulfonyl)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enenitrile
PubChem CID2196306
Molecular FormulaC26H17N3O3S
Molecular Weight451.51 g/mol
Exact Mass451.10
IUPAC Name(Z)-2-(benzenesulfonyl)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enenitrile
SMILESN#C/C(=C/c1cn(-c2ccccc2)nc1-c1cc2ccccc2o1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C26H17N3O3S/c27-17-23(33(30,31)22-12-5-2-6-13-22)15-20-18-29(21-10-3-1-4-11-21)28-26(20)25-16-19-9-7-8-14-24(19)32-25/h1-16,18H/b23-15-
InChIKeyZDHOYNSFUFSIEG-HAHDFKILSA-N
XLogP5.62
TPSA88.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.51
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enenitrile?
The IUPAC name of (Z)-2-(benzenesulfonyl)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enenitrile (CID 2196306) is (Z)-2-(benzenesulfonyl)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enenitrile.
What is the SMILES notation for (Z)-2-(benzenesulfonyl)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enenitrile?
The canonical SMILES for (Z)-2-(benzenesulfonyl)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enenitrile is N#C/C(=C/c1cn(-c2ccccc2)nc1-c1cc2ccccc2o1)S(=O)(=O)c1ccccc1.
What is the InChIKey of (Z)-2-(benzenesulfonyl)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enenitrile?
The InChIKey is ZDHOYNSFUFSIEG-HAHDFKILSA-N. The full InChI is InChI=1S/C26H17N3O3S/c27-17-23(33(30,31)22-12-5-2-6-13-22)15-20-18-29(21-10-3-1-4-11-21)28-26(20)25-16-19-9-7-8-14-24(19)32-25/h1-16,18H/b23-15-.
What are the key properties of (Z)-2-(benzenesulfonyl)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enenitrile?
(Z)-2-(benzenesulfonyl)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enenitrile has a molecular weight of 451.51 g/mol, XLogP of 5.62, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(benzenesulfonyl)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enenitrile is sourced from PubChem (CID 2196306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).