4-[5-cyano-4-(3-fluoro-4-methoxyphenyl)-1-(2-phenylethyl)pyrazol-3-yl]benzenesulfonamide

C25H21FN4O3S — CID 19355884

IUPAC4-[5-cyano-4-(3-fluoro-4-methoxyphenyl)-1-(2-phenylethyl)pyrazol-3-yl]benzenesulfonamide
SMILESCOc1ccc(-c2c(-c3ccc(S(N)(=O)=O)cc3)nn(CCc3ccccc3)c2C#N)cc1F
InChIInChI=1S/C25H21FN4O3S/c1-33-23-12-9-19(15-21(23)26)24-22(16-27)30(14-13-17-5-3-2-4-6-17)29-25(24)18-7-10-20(11-8-18)34(28,31)32/h2-12,15H,13-14H2,1H3,(H2,28,31,32)
InChIKeyOFRVIWPZCLGCHY-UHFFFAOYSA-N
MW476.53 g/mol
LogP4.13
Rot. Bonds7

About 4-[5-cyano-4-(3-fluoro-4-methoxyphenyl)-1-(2-phenylethyl)pyrazol-3-yl]benzenesulfonamide

4-[5-cyano-4-(3-fluoro-4-methoxyphenyl)-1-(2-phenylethyl)pyrazol-3-yl]benzenesulfonamide (PubChem CID 19355884) has the molecular formula C25H21FN4O3S and a molecular weight of 476.53 g/mol. Its IUPAC name is 4-[5-cyano-4-(3-fluoro-4-methoxyphenyl)-1-(2-phenylethyl)pyrazol-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[5-cyano-4-(3-fluoro-4-methoxyphenyl)-1-(2-phenylethyl)pyrazol-3-yl]benzenesulfonamide
PubChem CID19355884
Molecular FormulaC25H21FN4O3S
Molecular Weight476.53 g/mol
Exact Mass476.13
IUPAC Name4-[5-cyano-4-(3-fluoro-4-methoxyphenyl)-1-(2-phenylethyl)pyrazol-3-yl]benzenesulfonamide
SMILESCOc1ccc(-c2c(-c3ccc(S(N)(=O)=O)cc3)nn(CCc3ccccc3)c2C#N)cc1F
InChIInChI=1S/C25H21FN4O3S/c1-33-23-12-9-19(15-21(23)26)24-22(16-27)30(14-13-17-5-3-2-4-6-17)29-25(24)18-7-10-20(11-8-18)34(28,31)32/h2-12,15H,13-14H2,1H3,(H2,28,31,32)
InChIKeyOFRVIWPZCLGCHY-UHFFFAOYSA-N
XLogP4.13
TPSA111.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.53
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-ethyl-4-(3-fluoro-4-methoxyphenyl)-5-(4-methylsulfonylphenyl)pyrazole-3-carbonitrile
CID 19355646
[4-(3-fluoro-4-methoxyphenyl)-5-(4-methylsulfonylphenyl)-2-(2-phenylethyl)pyrazol-3-yl]methanol
CID 19355488
4-[1-benzyl-5-cyano-4-(4-methylphenyl)pyrazol-3-yl]benzenesulfonamide
CID 19355971
4-[4-(4-chlorophenyl)-5-methyl-1-(2-phenylethyl)pyrazol-3-yl]benzenesulfonamide
CID 19355267
N-[5-cyano-1-(cyanomethyl)-4-(3-fluoro-4-methoxyphenyl)pyrazol-3-yl]benzenesulfonamide
CID 67645494
4-[2-(3-fluoro-4-methoxyphenyl)phenyl]benzenesulfonamide
CID 10808251
2-[5-cyano-4-(3-fluoro-4-methoxyphenyl)-1-prop-1-enylpyrazol-3-yl]benzenesulfonamide
CID 67646283
2-[4-(3-fluoro-4-methoxyphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetonitrile
CID 19355230
2-[4-(3-fluoro-4-methoxyphenyl)-3-(4-sulfamoylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]butanoic acid
CID 54316485
4-(4-chlorophenyl)-1-(2-phenylethyl)-3-(4-sulfamoylphenyl)pyrazole-5-carboxylate
CID 18914556
4-[5-cyano-4-(4-methylphenyl)-1-prop-2-enylpyrazol-3-yl]benzenesulfonamide
CID 54126878
4-[4-(4-chlorophenyl)-5-cyano-1-prop-2-enylpyrazol-3-yl]benzenesulfonamide
CID 54228884

Frequently Asked Questions

What is the IUPAC name of 4-[5-cyano-4-(3-fluoro-4-methoxyphenyl)-1-(2-phenylethyl)pyrazol-3-yl]benzenesulfonamide?
The IUPAC name of 4-[5-cyano-4-(3-fluoro-4-methoxyphenyl)-1-(2-phenylethyl)pyrazol-3-yl]benzenesulfonamide (CID 19355884) is 4-[5-cyano-4-(3-fluoro-4-methoxyphenyl)-1-(2-phenylethyl)pyrazol-3-yl]benzenesulfonamide.
What is the SMILES notation for 4-[5-cyano-4-(3-fluoro-4-methoxyphenyl)-1-(2-phenylethyl)pyrazol-3-yl]benzenesulfonamide?
The canonical SMILES for 4-[5-cyano-4-(3-fluoro-4-methoxyphenyl)-1-(2-phenylethyl)pyrazol-3-yl]benzenesulfonamide is COc1ccc(-c2c(-c3ccc(S(N)(=O)=O)cc3)nn(CCc3ccccc3)c2C#N)cc1F.
What is the InChIKey of 4-[5-cyano-4-(3-fluoro-4-methoxyphenyl)-1-(2-phenylethyl)pyrazol-3-yl]benzenesulfonamide?
The InChIKey is OFRVIWPZCLGCHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN4O3S/c1-33-23-12-9-19(15-21(23)26)24-22(16-27)30(14-13-17-5-3-2-4-6-17)29-25(24)18-7-10-20(11-8-18)34(28,31)32/h2-12,15H,13-14H2,1H3,(H2,28,31,32).
What are the key properties of 4-[5-cyano-4-(3-fluoro-4-methoxyphenyl)-1-(2-phenylethyl)pyrazol-3-yl]benzenesulfonamide?
4-[5-cyano-4-(3-fluoro-4-methoxyphenyl)-1-(2-phenylethyl)pyrazol-3-yl]benzenesulfonamide has a molecular weight of 476.53 g/mol, XLogP of 4.13, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-cyano-4-(3-fluoro-4-methoxyphenyl)-1-(2-phenylethyl)pyrazol-3-yl]benzenesulfonamide is sourced from PubChem (CID 19355884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).