2-[2-(benzenesulfonyl)-3-(4-hydroxyphenyl)-3,4-dihydropyrazol-5-yl]phenol

C21H18N2O4S — CID 135971401

IUPAC2-[2-(benzenesulfonyl)-3-(4-hydroxyphenyl)-3,4-dihydropyrazol-5-yl]phenol
SMILESO=S(=O)(c1ccccc1)N1N=C(c2ccccc2O)CC1c1ccc(O)cc1
InChIInChI=1S/C21H18N2O4S/c24-16-12-10-15(11-13-16)20-14-19(18-8-4-5-9-21(18)25)22-23(20)28(26,27)17-6-2-1-3-7-17/h1-13,20,24-25H,14H2
InChIKeyOCMIHTWLNUIYFA-UHFFFAOYSA-N
MW394.45 g/mol
LogP3.64
Rot. Bonds4

About 2-[2-(benzenesulfonyl)-3-(4-hydroxyphenyl)-3,4-dihydropyrazol-5-yl]phenol

2-[2-(benzenesulfonyl)-3-(4-hydroxyphenyl)-3,4-dihydropyrazol-5-yl]phenol (PubChem CID 135971401) has the molecular formula C21H18N2O4S and a molecular weight of 394.45 g/mol. Its IUPAC name is 2-[2-(benzenesulfonyl)-3-(4-hydroxyphenyl)-3,4-dihydropyrazol-5-yl]phenol.

Molecular Properties

Compound Name2-[2-(benzenesulfonyl)-3-(4-hydroxyphenyl)-3,4-dihydropyrazol-5-yl]phenol
PubChem CID135971401
Molecular FormulaC21H18N2O4S
Molecular Weight394.45 g/mol
Exact Mass394.10
IUPAC Name2-[2-(benzenesulfonyl)-3-(4-hydroxyphenyl)-3,4-dihydropyrazol-5-yl]phenol
SMILESO=S(=O)(c1ccccc1)N1N=C(c2ccccc2O)CC1c1ccc(O)cc1
InChIInChI=1S/C21H18N2O4S/c24-16-12-10-15(11-13-16)20-14-19(18-8-4-5-9-21(18)25)22-23(20)28(26,27)17-6-2-1-3-7-17/h1-13,20,24-25H,14H2
InChIKeyOCMIHTWLNUIYFA-UHFFFAOYSA-N
XLogP3.64
TPSA90.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(benzenesulfonyl)-3-(4-hydroxyphenyl)-3,4-dihydropyrazol-5-yl]phenol?
The IUPAC name of 2-[2-(benzenesulfonyl)-3-(4-hydroxyphenyl)-3,4-dihydropyrazol-5-yl]phenol (CID 135971401) is 2-[2-(benzenesulfonyl)-3-(4-hydroxyphenyl)-3,4-dihydropyrazol-5-yl]phenol.
What is the SMILES notation for 2-[2-(benzenesulfonyl)-3-(4-hydroxyphenyl)-3,4-dihydropyrazol-5-yl]phenol?
The canonical SMILES for 2-[2-(benzenesulfonyl)-3-(4-hydroxyphenyl)-3,4-dihydropyrazol-5-yl]phenol is O=S(=O)(c1ccccc1)N1N=C(c2ccccc2O)CC1c1ccc(O)cc1.
What is the InChIKey of 2-[2-(benzenesulfonyl)-3-(4-hydroxyphenyl)-3,4-dihydropyrazol-5-yl]phenol?
The InChIKey is OCMIHTWLNUIYFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O4S/c24-16-12-10-15(11-13-16)20-14-19(18-8-4-5-9-21(18)25)22-23(20)28(26,27)17-6-2-1-3-7-17/h1-13,20,24-25H,14H2.
What are the key properties of 2-[2-(benzenesulfonyl)-3-(4-hydroxyphenyl)-3,4-dihydropyrazol-5-yl]phenol?
2-[2-(benzenesulfonyl)-3-(4-hydroxyphenyl)-3,4-dihydropyrazol-5-yl]phenol has a molecular weight of 394.45 g/mol, XLogP of 3.64, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(benzenesulfonyl)-3-(4-hydroxyphenyl)-3,4-dihydropyrazol-5-yl]phenol is sourced from PubChem (CID 135971401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).