4-[3-(difluoromethyl)-1-(4-hydroxyphenyl)-4-phenylpyrazol-5-yl]benzenesulfonamide

C22H17F2N3O3S — CID 19041498

IUPAC4-[3-(difluoromethyl)-1-(4-hydroxyphenyl)-4-phenylpyrazol-5-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-c2c(-c3ccccc3)c(C(F)F)nn2-c2ccc(O)cc2)cc1
InChIInChI=1S/C22H17F2N3O3S/c23-22(24)20-19(14-4-2-1-3-5-14)21(15-6-12-18(13-7-15)31(25,29)30)27(26-20)16-8-10-17(28)11-9-16/h1-13,22,28H,(H2,25,29,30)
InChIKeyHIKNBQQBBURQNE-UHFFFAOYSA-N
MW441.46 g/mol
LogP4.50
Rot. Bonds5

About 4-[3-(difluoromethyl)-1-(4-hydroxyphenyl)-4-phenylpyrazol-5-yl]benzenesulfonamide

4-[3-(difluoromethyl)-1-(4-hydroxyphenyl)-4-phenylpyrazol-5-yl]benzenesulfonamide (PubChem CID 19041498) has the molecular formula C22H17F2N3O3S and a molecular weight of 441.46 g/mol. Its IUPAC name is 4-[3-(difluoromethyl)-1-(4-hydroxyphenyl)-4-phenylpyrazol-5-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[3-(difluoromethyl)-1-(4-hydroxyphenyl)-4-phenylpyrazol-5-yl]benzenesulfonamide
PubChem CID19041498
Molecular FormulaC22H17F2N3O3S
Molecular Weight441.46 g/mol
Exact Mass441.10
IUPAC Name4-[3-(difluoromethyl)-1-(4-hydroxyphenyl)-4-phenylpyrazol-5-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-c2c(-c3ccccc3)c(C(F)F)nn2-c2ccc(O)cc2)cc1
InChIInChI=1S/C22H17F2N3O3S/c23-22(24)20-19(14-4-2-1-3-5-14)21(15-6-12-18(13-7-15)31(25,29)30)27(26-20)16-8-10-17(28)11-9-16/h1-13,22,28H,(H2,25,29,30)
InChIKeyHIKNBQQBBURQNE-UHFFFAOYSA-N
XLogP4.50
TPSA98.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.46
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(difluoromethyl)-1-(4-hydroxyphenyl)-4-phenylpyrazol-5-yl]benzenesulfonamide?
The IUPAC name of 4-[3-(difluoromethyl)-1-(4-hydroxyphenyl)-4-phenylpyrazol-5-yl]benzenesulfonamide (CID 19041498) is 4-[3-(difluoromethyl)-1-(4-hydroxyphenyl)-4-phenylpyrazol-5-yl]benzenesulfonamide.
What is the SMILES notation for 4-[3-(difluoromethyl)-1-(4-hydroxyphenyl)-4-phenylpyrazol-5-yl]benzenesulfonamide?
The canonical SMILES for 4-[3-(difluoromethyl)-1-(4-hydroxyphenyl)-4-phenylpyrazol-5-yl]benzenesulfonamide is NS(=O)(=O)c1ccc(-c2c(-c3ccccc3)c(C(F)F)nn2-c2ccc(O)cc2)cc1.
What is the InChIKey of 4-[3-(difluoromethyl)-1-(4-hydroxyphenyl)-4-phenylpyrazol-5-yl]benzenesulfonamide?
The InChIKey is HIKNBQQBBURQNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F2N3O3S/c23-22(24)20-19(14-4-2-1-3-5-14)21(15-6-12-18(13-7-15)31(25,29)30)27(26-20)16-8-10-17(28)11-9-16/h1-13,22,28H,(H2,25,29,30).
What are the key properties of 4-[3-(difluoromethyl)-1-(4-hydroxyphenyl)-4-phenylpyrazol-5-yl]benzenesulfonamide?
4-[3-(difluoromethyl)-1-(4-hydroxyphenyl)-4-phenylpyrazol-5-yl]benzenesulfonamide has a molecular weight of 441.46 g/mol, XLogP of 4.50, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(difluoromethyl)-1-(4-hydroxyphenyl)-4-phenylpyrazol-5-yl]benzenesulfonamide is sourced from PubChem (CID 19041498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).