2-(benzenesulfonyl)-3-[3-[4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]prop-2-enenitrile

C29H27N3O3S — CID 3565859

IUPAC2-(benzenesulfonyl)-3-[3-[4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]prop-2-enenitrile
SMILESCC(C)CCOc1ccc(-c2nn(-c3ccccc3)cc2C=C(C#N)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C29H27N3O3S/c1-22(2)17-18-35-26-15-13-23(14-16-26)29-24(21-32(31-29)25-9-5-3-6-10-25)19-28(20-30)36(33,34)27-11-7-4-8-12-27/h3-16,19,21-22H,17-18H2,1-2H3
InChIKeyLTKKPLIKIHDJFM-UHFFFAOYSA-N
MW497.62 g/mol
LogP6.30
Rot. Bonds9

About 2-(benzenesulfonyl)-3-[3-[4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]prop-2-enenitrile

2-(benzenesulfonyl)-3-[3-[4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]prop-2-enenitrile (PubChem CID 3565859) has the molecular formula C29H27N3O3S and a molecular weight of 497.62 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-3-[3-[4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]prop-2-enenitrile.

Molecular Properties

Compound Name2-(benzenesulfonyl)-3-[3-[4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]prop-2-enenitrile
PubChem CID3565859
Molecular FormulaC29H27N3O3S
Molecular Weight497.62 g/mol
Exact Mass497.18
IUPAC Name2-(benzenesulfonyl)-3-[3-[4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]prop-2-enenitrile
SMILESCC(C)CCOc1ccc(-c2nn(-c3ccccc3)cc2C=C(C#N)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C29H27N3O3S/c1-22(2)17-18-35-26-15-13-23(14-16-26)29-24(21-32(31-29)25-9-5-3-6-10-25)19-28(20-30)36(33,34)27-11-7-4-8-12-27/h3-16,19,21-22H,17-18H2,1-2H3
InChIKeyLTKKPLIKIHDJFM-UHFFFAOYSA-N
XLogP6.30
TPSA84.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.62
LogP ≤ 56.30
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-(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-(benzenesulfonyl)-3-[1-phenyl-3-(3-propoxyphenyl)pyrazol-4-yl]prop-2-enenitrile
CID 18806317
3-[3-[4-[(4-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-2-(4-chlorophenyl)sulfonylprop-2-enenitrile
CID 3280646
(Z)-3-[3-[4-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-2-(4-chlorophenyl)sulfonylprop-2-enenitrile
CID 22529315
(Z)-2-(4-chlorophenyl)sulfonyl-3-[1-phenyl-3-(3-propoxyphenyl)pyrazol-4-yl]prop-2-enenitrile
CID 18806319
(E)-2-cyano-3-[3-[4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 40872890
2-(benzenesulfonyl)-3-[3-[3-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]prop-2-enenitrile
CID 4700105
(E)-3-(1,3-diphenylpyrazol-4-yl)-2-methylsulfonylprop-2-enenitrile
CID 8828373
(Z)-3-[3-(4-butoxyphenyl)-1-phenylpyrazol-4-yl]-2-cyanoprop-2-enoic acid
CID 145432954
N-methoxy-N-methyl-3-[3-[4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]prop-2-enamide
CID 171141224
(E)-2-(4-methylphenyl)sulfonyl-3-[1-phenyl-3-(4-piperidin-1-ylsulfonylphenyl)pyrazol-4-yl]prop-2-enenitrile
CID 6306354

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-3-[3-[4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]prop-2-enenitrile?
The IUPAC name of 2-(benzenesulfonyl)-3-[3-[4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]prop-2-enenitrile (CID 3565859) is 2-(benzenesulfonyl)-3-[3-[4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]prop-2-enenitrile.
What is the SMILES notation for 2-(benzenesulfonyl)-3-[3-[4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]prop-2-enenitrile?
The canonical SMILES for 2-(benzenesulfonyl)-3-[3-[4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]prop-2-enenitrile is CC(C)CCOc1ccc(-c2nn(-c3ccccc3)cc2C=C(C#N)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 2-(benzenesulfonyl)-3-[3-[4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]prop-2-enenitrile?
The InChIKey is LTKKPLIKIHDJFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N3O3S/c1-22(2)17-18-35-26-15-13-23(14-16-26)29-24(21-32(31-29)25-9-5-3-6-10-25)19-28(20-30)36(33,34)27-11-7-4-8-12-27/h3-16,19,21-22H,17-18H2,1-2H3.
What are the key properties of 2-(benzenesulfonyl)-3-[3-[4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]prop-2-enenitrile?
2-(benzenesulfonyl)-3-[3-[4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]prop-2-enenitrile has a molecular weight of 497.62 g/mol, XLogP of 6.30, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-3-[3-[4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]prop-2-enenitrile is sourced from PubChem (CID 3565859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).