(Z)-2-(benzenesulfonyl)-3-[1-phenyl-3-(3-propoxyphenyl)pyrazol-4-yl]prop-2-enenitrile

C27H23N3O3S — CID 18806317

IUPAC(Z)-2-(benzenesulfonyl)-3-[1-phenyl-3-(3-propoxyphenyl)pyrazol-4-yl]prop-2-enenitrile
SMILESCCCOc1cccc(-c2nn(-c3ccccc3)cc2/C=C(/C#N)S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C27H23N3O3S/c1-2-16-33-24-13-9-10-21(17-24)27-22(20-30(29-27)23-11-5-3-6-12-23)18-26(19-28)34(31,32)25-14-7-4-8-15-25/h3-15,17-18,20H,2,16H2,1H3/b26-18-
InChIKeyQKLHAJRVEOLZIG-ITYLOYPMSA-N
MW469.57 g/mol
LogP5.67
Rot. Bonds8

About (Z)-2-(benzenesulfonyl)-3-[1-phenyl-3-(3-propoxyphenyl)pyrazol-4-yl]prop-2-enenitrile

(Z)-2-(benzenesulfonyl)-3-[1-phenyl-3-(3-propoxyphenyl)pyrazol-4-yl]prop-2-enenitrile (PubChem CID 18806317) has the molecular formula C27H23N3O3S and a molecular weight of 469.57 g/mol. Its IUPAC name is (Z)-2-(benzenesulfonyl)-3-[1-phenyl-3-(3-propoxyphenyl)pyrazol-4-yl]prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(benzenesulfonyl)-3-[1-phenyl-3-(3-propoxyphenyl)pyrazol-4-yl]prop-2-enenitrile
PubChem CID18806317
Molecular FormulaC27H23N3O3S
Molecular Weight469.57 g/mol
Exact Mass469.15
IUPAC Name(Z)-2-(benzenesulfonyl)-3-[1-phenyl-3-(3-propoxyphenyl)pyrazol-4-yl]prop-2-enenitrile
SMILESCCCOc1cccc(-c2nn(-c3ccccc3)cc2/C=C(/C#N)S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C27H23N3O3S/c1-2-16-33-24-13-9-10-21(17-24)27-22(20-30(29-27)23-11-5-3-6-12-23)18-26(19-28)34(31,32)25-14-7-4-8-15-25/h3-15,17-18,20H,2,16H2,1H3/b26-18-
InChIKeyQKLHAJRVEOLZIG-ITYLOYPMSA-N
XLogP5.67
TPSA84.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.57
LogP ≤ 55.67
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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Related Compounds

(Z)-2-(4-chlorophenyl)sulfonyl-3-[1-phenyl-3-(3-propoxyphenyl)pyrazol-4-yl]prop-2-enenitrile
CID 18806319
2-(benzenesulfonyl)-3-[3-[3-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]prop-2-enenitrile
CID 4700105
2-(benzenesulfonyl)-3-[3-[4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]prop-2-enenitrile
CID 3565859
(Z)-2-(benzenesulfonyl)-3-[3-(3-morpholin-4-ylsulfonylphenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile
CID 18806473
ethyl 1-[3-[4-[(Z)-2-(benzenesulfonyl)-2-cyanoethenyl]-1-phenylpyrazol-3-yl]phenyl]sulfonylpiperidine-4-carboxylate
CID 18806649
(Z)-2-(benzenesulfonyl)-3-[3-[4-[(4-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]prop-2-enenitrile
CID 22529304
2-(benzenesulfonyl)-3-[3-[4-[(4-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]prop-2-enenitrile
CID 3280510
(Z)-2-(4-methylphenyl)sulfonyl-3-[1-phenyl-3-(3-piperidin-1-ylsulfonylphenyl)pyrazol-4-yl]prop-2-enenitrile
CID 18806507
(E)-3-[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]-2-methylsulfonylprop-2-enenitrile
CID 8828486
(E)-3-(1,3-diphenylpyrazol-4-yl)-2-methylsulfonylprop-2-enenitrile
CID 8828373
3-[3-[4-[(4-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-2-(4-chlorophenyl)sulfonylprop-2-enenitrile
CID 3280646
(Z)-3-[3-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]-2-(4-methylphenyl)sulfonylprop-2-enenitrile
CID 18806703

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(benzenesulfonyl)-3-[1-phenyl-3-(3-propoxyphenyl)pyrazol-4-yl]prop-2-enenitrile?
The IUPAC name of (Z)-2-(benzenesulfonyl)-3-[1-phenyl-3-(3-propoxyphenyl)pyrazol-4-yl]prop-2-enenitrile (CID 18806317) is (Z)-2-(benzenesulfonyl)-3-[1-phenyl-3-(3-propoxyphenyl)pyrazol-4-yl]prop-2-enenitrile.
What is the SMILES notation for (Z)-2-(benzenesulfonyl)-3-[1-phenyl-3-(3-propoxyphenyl)pyrazol-4-yl]prop-2-enenitrile?
The canonical SMILES for (Z)-2-(benzenesulfonyl)-3-[1-phenyl-3-(3-propoxyphenyl)pyrazol-4-yl]prop-2-enenitrile is CCCOc1cccc(-c2nn(-c3ccccc3)cc2/C=C(/C#N)S(=O)(=O)c2ccccc2)c1.
What is the InChIKey of (Z)-2-(benzenesulfonyl)-3-[1-phenyl-3-(3-propoxyphenyl)pyrazol-4-yl]prop-2-enenitrile?
The InChIKey is QKLHAJRVEOLZIG-ITYLOYPMSA-N. The full InChI is InChI=1S/C27H23N3O3S/c1-2-16-33-24-13-9-10-21(17-24)27-22(20-30(29-27)23-11-5-3-6-12-23)18-26(19-28)34(31,32)25-14-7-4-8-15-25/h3-15,17-18,20H,2,16H2,1H3/b26-18-.
What are the key properties of (Z)-2-(benzenesulfonyl)-3-[1-phenyl-3-(3-propoxyphenyl)pyrazol-4-yl]prop-2-enenitrile?
(Z)-2-(benzenesulfonyl)-3-[1-phenyl-3-(3-propoxyphenyl)pyrazol-4-yl]prop-2-enenitrile has a molecular weight of 469.57 g/mol, XLogP of 5.67, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(benzenesulfonyl)-3-[1-phenyl-3-(3-propoxyphenyl)pyrazol-4-yl]prop-2-enenitrile is sourced from PubChem (CID 18806317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).