1-(3-phenyl-3,4-dihydropyrazol-2-yl)-2-sulfanylethanone

C11H12N2OS — CID 89050420

IUPAC1-(3-phenyl-3,4-dihydropyrazol-2-yl)-2-sulfanylethanone
SMILESO=C(CS)N1N=CCC1c1ccccc1
InChIInChI=1S/C11H12N2OS/c14-11(8-15)13-10(6-7-12-13)9-4-2-1-3-5-9/h1-5,7,10,15H,6,8H2
InChIKeyRNUAQAHBVWXIBY-UHFFFAOYSA-N
MW220.30 g/mol
LogP1.88
Rot. Bonds2

About 1-(3-phenyl-3,4-dihydropyrazol-2-yl)-2-sulfanylethanone

1-(3-phenyl-3,4-dihydropyrazol-2-yl)-2-sulfanylethanone (PubChem CID 89050420) has the molecular formula C11H12N2OS and a molecular weight of 220.30 g/mol. Its IUPAC name is 1-(3-phenyl-3,4-dihydropyrazol-2-yl)-2-sulfanylethanone.

Molecular Properties

Compound Name1-(3-phenyl-3,4-dihydropyrazol-2-yl)-2-sulfanylethanone
PubChem CID89050420
Molecular FormulaC11H12N2OS
Molecular Weight220.30 g/mol
Exact Mass220.07
IUPAC Name1-(3-phenyl-3,4-dihydropyrazol-2-yl)-2-sulfanylethanone
SMILESO=C(CS)N1N=CCC1c1ccccc1
InChIInChI=1S/C11H12N2OS/c14-11(8-15)13-10(6-7-12-13)9-4-2-1-3-5-9/h1-5,7,10,15H,6,8H2
InChIKeyRNUAQAHBVWXIBY-UHFFFAOYSA-N
XLogP1.88
TPSA32.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.30
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-phenyl-3,4-dihydropyrazol-2-yl)-2-sulfanylethanone?
The IUPAC name of 1-(3-phenyl-3,4-dihydropyrazol-2-yl)-2-sulfanylethanone (CID 89050420) is 1-(3-phenyl-3,4-dihydropyrazol-2-yl)-2-sulfanylethanone.
What is the SMILES notation for 1-(3-phenyl-3,4-dihydropyrazol-2-yl)-2-sulfanylethanone?
The canonical SMILES for 1-(3-phenyl-3,4-dihydropyrazol-2-yl)-2-sulfanylethanone is O=C(CS)N1N=CCC1c1ccccc1.
What is the InChIKey of 1-(3-phenyl-3,4-dihydropyrazol-2-yl)-2-sulfanylethanone?
The InChIKey is RNUAQAHBVWXIBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2OS/c14-11(8-15)13-10(6-7-12-13)9-4-2-1-3-5-9/h1-5,7,10,15H,6,8H2.
What are the key properties of 1-(3-phenyl-3,4-dihydropyrazol-2-yl)-2-sulfanylethanone?
1-(3-phenyl-3,4-dihydropyrazol-2-yl)-2-sulfanylethanone has a molecular weight of 220.30 g/mol, XLogP of 1.88, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-phenyl-3,4-dihydropyrazol-2-yl)-2-sulfanylethanone is sourced from PubChem (CID 89050420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).