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

C23H18N4O3S2 — CID 54584106

IUPAC2-[5-pyridin-3-yl-2-(5-pyridin-3-ylthiophen-2-yl)sulfonyl-3,4-dihydropyrazol-3-yl]phenol
SMILESO=S(=O)(c1ccc(-c2cccnc2)s1)N1N=C(c2cccnc2)CC1c1ccccc1O
InChIInChI=1S/C23H18N4O3S2/c28-21-8-2-1-7-18(21)20-13-19(16-5-3-11-24-14-16)26-27(20)32(29,30)23-10-9-22(31-23)17-6-4-12-25-15-17/h1-12,14-15,20,28H,13H2
InChIKeyMZGJGYHVBXLOMQ-UHFFFAOYSA-N
MW462.56 g/mol
LogP4.45
Rot. Bonds5

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

2-[5-pyridin-3-yl-2-(5-pyridin-3-ylthiophen-2-yl)sulfonyl-3,4-dihydropyrazol-3-yl]phenol (PubChem CID 54584106) has the molecular formula C23H18N4O3S2 and a molecular weight of 462.56 g/mol. Its IUPAC name is 2-[5-pyridin-3-yl-2-(5-pyridin-3-ylthiophen-2-yl)sulfonyl-3,4-dihydropyrazol-3-yl]phenol.

Molecular Properties

Compound Name2-[5-pyridin-3-yl-2-(5-pyridin-3-ylthiophen-2-yl)sulfonyl-3,4-dihydropyrazol-3-yl]phenol
PubChem CID54584106
Molecular FormulaC23H18N4O3S2
Molecular Weight462.56 g/mol
Exact Mass462.08
IUPAC Name2-[5-pyridin-3-yl-2-(5-pyridin-3-ylthiophen-2-yl)sulfonyl-3,4-dihydropyrazol-3-yl]phenol
SMILESO=S(=O)(c1ccc(-c2cccnc2)s1)N1N=C(c2cccnc2)CC1c1ccccc1O
InChIInChI=1S/C23H18N4O3S2/c28-21-8-2-1-7-18(21)20-13-19(16-5-3-11-24-14-16)26-27(20)32(29,30)23-10-9-22(31-23)17-6-4-12-25-15-17/h1-12,14-15,20,28H,13H2
InChIKeyMZGJGYHVBXLOMQ-UHFFFAOYSA-N
XLogP4.45
TPSA95.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.56
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[5-pyridin-3-yl-2-(5-pyridin-3-ylthiophen-2-yl)sulfonyl-3,4-dihydropyrazol-3-yl]phenol?
The IUPAC name of 2-[5-pyridin-3-yl-2-(5-pyridin-3-ylthiophen-2-yl)sulfonyl-3,4-dihydropyrazol-3-yl]phenol (CID 54584106) is 2-[5-pyridin-3-yl-2-(5-pyridin-3-ylthiophen-2-yl)sulfonyl-3,4-dihydropyrazol-3-yl]phenol.
What is the SMILES notation for 2-[5-pyridin-3-yl-2-(5-pyridin-3-ylthiophen-2-yl)sulfonyl-3,4-dihydropyrazol-3-yl]phenol?
The canonical SMILES for 2-[5-pyridin-3-yl-2-(5-pyridin-3-ylthiophen-2-yl)sulfonyl-3,4-dihydropyrazol-3-yl]phenol is O=S(=O)(c1ccc(-c2cccnc2)s1)N1N=C(c2cccnc2)CC1c1ccccc1O.
What is the InChIKey of 2-[5-pyridin-3-yl-2-(5-pyridin-3-ylthiophen-2-yl)sulfonyl-3,4-dihydropyrazol-3-yl]phenol?
The InChIKey is MZGJGYHVBXLOMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O3S2/c28-21-8-2-1-7-18(21)20-13-19(16-5-3-11-24-14-16)26-27(20)32(29,30)23-10-9-22(31-23)17-6-4-12-25-15-17/h1-12,14-15,20,28H,13H2.
What are the key properties of 2-[5-pyridin-3-yl-2-(5-pyridin-3-ylthiophen-2-yl)sulfonyl-3,4-dihydropyrazol-3-yl]phenol?
2-[5-pyridin-3-yl-2-(5-pyridin-3-ylthiophen-2-yl)sulfonyl-3,4-dihydropyrazol-3-yl]phenol has a molecular weight of 462.56 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-pyridin-3-yl-2-(5-pyridin-3-ylthiophen-2-yl)sulfonyl-3,4-dihydropyrazol-3-yl]phenol is sourced from PubChem (CID 54584106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).