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

C20H17N3O3S — CID 6463732

IUPAC2-[2-(benzenesulfonyl)-5-pyridin-3-yl-3,4-dihydropyrazol-3-yl]phenol
SMILESO=S(=O)(c1ccccc1)N1N=C(c2cccnc2)CC1c1ccccc1O
InChIInChI=1S/C20H17N3O3S/c24-20-11-5-4-10-17(20)19-13-18(15-7-6-12-21-14-15)22-23(19)27(25,26)16-8-2-1-3-9-16/h1-12,14,19,24H,13H2
InChIKeyLBZHKMBOEKMDAK-UHFFFAOYSA-N
MW379.44 g/mol
LogP3.33
Rot. Bonds4

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

2-[2-(benzenesulfonyl)-5-pyridin-3-yl-3,4-dihydropyrazol-3-yl]phenol (PubChem CID 6463732) has the molecular formula C20H17N3O3S and a molecular weight of 379.44 g/mol. Its IUPAC name is 2-[2-(benzenesulfonyl)-5-pyridin-3-yl-3,4-dihydropyrazol-3-yl]phenol.

Molecular Properties

Compound Name2-[2-(benzenesulfonyl)-5-pyridin-3-yl-3,4-dihydropyrazol-3-yl]phenol
PubChem CID6463732
Molecular FormulaC20H17N3O3S
Molecular Weight379.44 g/mol
Exact Mass379.10
IUPAC Name2-[2-(benzenesulfonyl)-5-pyridin-3-yl-3,4-dihydropyrazol-3-yl]phenol
SMILESO=S(=O)(c1ccccc1)N1N=C(c2cccnc2)CC1c1ccccc1O
InChIInChI=1S/C20H17N3O3S/c24-20-11-5-4-10-17(20)19-13-18(15-7-6-12-21-14-15)22-23(19)27(25,26)16-8-2-1-3-9-16/h1-12,14,19,24H,13H2
InChIKeyLBZHKMBOEKMDAK-UHFFFAOYSA-N
XLogP3.33
TPSA82.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(benzenesulfonyl)-5-pyridin-3-yl-3,4-dihydropyrazol-3-yl]phenol?
The IUPAC name of 2-[2-(benzenesulfonyl)-5-pyridin-3-yl-3,4-dihydropyrazol-3-yl]phenol (CID 6463732) is 2-[2-(benzenesulfonyl)-5-pyridin-3-yl-3,4-dihydropyrazol-3-yl]phenol.
What is the SMILES notation for 2-[2-(benzenesulfonyl)-5-pyridin-3-yl-3,4-dihydropyrazol-3-yl]phenol?
The canonical SMILES for 2-[2-(benzenesulfonyl)-5-pyridin-3-yl-3,4-dihydropyrazol-3-yl]phenol is O=S(=O)(c1ccccc1)N1N=C(c2cccnc2)CC1c1ccccc1O.
What is the InChIKey of 2-[2-(benzenesulfonyl)-5-pyridin-3-yl-3,4-dihydropyrazol-3-yl]phenol?
The InChIKey is LBZHKMBOEKMDAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O3S/c24-20-11-5-4-10-17(20)19-13-18(15-7-6-12-21-14-15)22-23(19)27(25,26)16-8-2-1-3-9-16/h1-12,14,19,24H,13H2.
What are the key properties of 2-[2-(benzenesulfonyl)-5-pyridin-3-yl-3,4-dihydropyrazol-3-yl]phenol?
2-[2-(benzenesulfonyl)-5-pyridin-3-yl-3,4-dihydropyrazol-3-yl]phenol has a molecular weight of 379.44 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(benzenesulfonyl)-5-pyridin-3-yl-3,4-dihydropyrazol-3-yl]phenol is sourced from PubChem (CID 6463732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).