4-[5-cyano-4-(4-methylphenyl)-1-prop-2-enylpyrazol-3-yl]benzenesulfonamide

C20H18N4O2S — CID 54126878

IUPAC4-[5-cyano-4-(4-methylphenyl)-1-prop-2-enylpyrazol-3-yl]benzenesulfonamide
SMILESC=CCn1nc(-c2ccc(S(N)(=O)=O)cc2)c(-c2ccc(C)cc2)c1C#N
InChIInChI=1S/C20H18N4O2S/c1-3-12-24-18(13-21)19(15-6-4-14(2)5-7-15)20(23-24)16-8-10-17(11-9-16)27(22,25)26/h3-11H,1,12H2,2H3,(H2,22,25,26)
InChIKeyNROXORDBKCTJMF-UHFFFAOYSA-N
MW378.46 g/mol
LogP3.23
Rot. Bonds5

About 4-[5-cyano-4-(4-methylphenyl)-1-prop-2-enylpyrazol-3-yl]benzenesulfonamide

4-[5-cyano-4-(4-methylphenyl)-1-prop-2-enylpyrazol-3-yl]benzenesulfonamide (PubChem CID 54126878) has the molecular formula C20H18N4O2S and a molecular weight of 378.46 g/mol. Its IUPAC name is 4-[5-cyano-4-(4-methylphenyl)-1-prop-2-enylpyrazol-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[5-cyano-4-(4-methylphenyl)-1-prop-2-enylpyrazol-3-yl]benzenesulfonamide
PubChem CID54126878
Molecular FormulaC20H18N4O2S
Molecular Weight378.46 g/mol
Exact Mass378.12
IUPAC Name4-[5-cyano-4-(4-methylphenyl)-1-prop-2-enylpyrazol-3-yl]benzenesulfonamide
SMILESC=CCn1nc(-c2ccc(S(N)(=O)=O)cc2)c(-c2ccc(C)cc2)c1C#N
InChIInChI=1S/C20H18N4O2S/c1-3-12-24-18(13-21)19(15-6-4-14(2)5-7-15)20(23-24)16-8-10-17(11-9-16)27(22,25)26/h3-11H,1,12H2,2H3,(H2,22,25,26)
InChIKeyNROXORDBKCTJMF-UHFFFAOYSA-N
XLogP3.23
TPSA101.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.46
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(3-(4-methylphenyl)-4-cyano-1H-pyrazol-1-yl)benzenesulfonamide
CID 25227548
US9156811, Ddd86212
CID 58561096
US9156811, Ddd88196
CID 58561193
US9156811, Ddd88191
CID 58561258
Pyrazolyl benzenesulfonamide derivative, 9a
CID 25227547
4-(4-Cyano-5-p-tolyl-pyrazol-1-yl)-benzenesulfonamide
CID 10664738
4-cyano-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methylbenzenesulfonamide
CID 17487265
4-cyano-N-(1-methyl-3-phenyl-1H-pyrazol-5-yl)benzenesulfonamide
CID 2815266
1-Ethyl-4-(4-fluoro-phenyl)-3-(4-methanesulfonyl-phenyl)-5-trifluoromethyl-1H-pyrazole
CID 9844547
1-Allyl-4-(4-fluoro-phenyl)-3-(4-methanesulfonyl-phenyl)-5-trifluoromethyl-1H-pyrazole
CID 9954100
4-[1-Ethyl-4-(4-fluoro-phenyl)-5-trifluoromethyl-1H-pyrazol-3-yl]-benzenesulfonamide
CID 10223461
US9156811, Ddd100868
CID 46179116

Frequently Asked Questions

What is the IUPAC name of 4-[5-cyano-4-(4-methylphenyl)-1-prop-2-enylpyrazol-3-yl]benzenesulfonamide?
The IUPAC name of 4-[5-cyano-4-(4-methylphenyl)-1-prop-2-enylpyrazol-3-yl]benzenesulfonamide (CID 54126878) is 4-[5-cyano-4-(4-methylphenyl)-1-prop-2-enylpyrazol-3-yl]benzenesulfonamide.
What is the SMILES notation for 4-[5-cyano-4-(4-methylphenyl)-1-prop-2-enylpyrazol-3-yl]benzenesulfonamide?
The canonical SMILES for 4-[5-cyano-4-(4-methylphenyl)-1-prop-2-enylpyrazol-3-yl]benzenesulfonamide is C=CCn1nc(-c2ccc(S(N)(=O)=O)cc2)c(-c2ccc(C)cc2)c1C#N.
What is the InChIKey of 4-[5-cyano-4-(4-methylphenyl)-1-prop-2-enylpyrazol-3-yl]benzenesulfonamide?
The InChIKey is NROXORDBKCTJMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O2S/c1-3-12-24-18(13-21)19(15-6-4-14(2)5-7-15)20(23-24)16-8-10-17(11-9-16)27(22,25)26/h3-11H,1,12H2,2H3,(H2,22,25,26).
What are the key properties of 4-[5-cyano-4-(4-methylphenyl)-1-prop-2-enylpyrazol-3-yl]benzenesulfonamide?
4-[5-cyano-4-(4-methylphenyl)-1-prop-2-enylpyrazol-3-yl]benzenesulfonamide has a molecular weight of 378.46 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-cyano-4-(4-methylphenyl)-1-prop-2-enylpyrazol-3-yl]benzenesulfonamide is sourced from PubChem (CID 54126878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).