2-phenyl-5-(pyrimidin-2-ylsulfanylmethyl)-1H-pyrazol-3-one

C14H12N4OS — CID 16584430

IUPAC2-phenyl-5-(pyrimidin-2-ylsulfanylmethyl)-1H-pyrazol-3-one
SMILESO=c1cc(CSc2ncccn2)[nH]n1-c1ccccc1
InChIInChI=1S/C14H12N4OS/c19-13-9-11(10-20-14-15-7-4-8-16-14)17-18(13)12-5-2-1-3-6-12/h1-9,17H,10H2
InChIKeySWINDPGPZJMOOO-UHFFFAOYSA-N
MW284.34 g/mol
LogP2.25
Rot. Bonds4

About 2-phenyl-5-(pyrimidin-2-ylsulfanylmethyl)-1H-pyrazol-3-one

2-phenyl-5-(pyrimidin-2-ylsulfanylmethyl)-1H-pyrazol-3-one (PubChem CID 16584430) has the molecular formula C14H12N4OS and a molecular weight of 284.34 g/mol. Its IUPAC name is 2-phenyl-5-(pyrimidin-2-ylsulfanylmethyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-phenyl-5-(pyrimidin-2-ylsulfanylmethyl)-1H-pyrazol-3-one
PubChem CID16584430
Molecular FormulaC14H12N4OS
Molecular Weight284.34 g/mol
Exact Mass284.07
IUPAC Name2-phenyl-5-(pyrimidin-2-ylsulfanylmethyl)-1H-pyrazol-3-one
SMILESO=c1cc(CSc2ncccn2)[nH]n1-c1ccccc1
InChIInChI=1S/C14H12N4OS/c19-13-9-11(10-20-14-15-7-4-8-16-14)17-18(13)12-5-2-1-3-6-12/h1-9,17H,10H2
InChIKeySWINDPGPZJMOOO-UHFFFAOYSA-N
XLogP2.25
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-phenyl-5-(pyrimidin-2-ylsulfanylmethyl)-1H-pyrazol-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-methylphenyl)-5-(pyridin-2-ylsulfanylmethyl)-1H-pyrazol-3-one
CID 16584449
2-(2-methylphenyl)-5-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1H-pyrazol-3-one
CID 16584489
5-(benzenesulfonylmethyl)-2-phenyl-1H-pyrazol-3-one
CID 25250200
2-(4-methyl-2-pyridinyl)-5-(phenylsulfanylmethyl)-1H-pyrazol-3-one
CID 138482680
5-(2-aminopropyl)-2-phenyl-1H-pyrazol-3-one
CID 83887702
5-(3-oxo-2-phenyl-1H-pyrazol-5-yl)-2-phenyl-1H-pyrazol-3-one
CID 57221591
5-(3-methyl-2-oxobutyl)-2-phenyl-1H-pyrazol-3-one
CID 70931304
5-fluoro-2-phenyl-1H-pyrazol-3-one
CID 155895443
5-methyl-2-phenyl-1H-pyrazol-3-one
CID 67784781
2-(1,3-benzothiazol-2-yl)-5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1H-pyrazol-3-one
CID 17121587
2-(3H-indol-2-yl)-5-([1,3]thiazolo[5,4-b]pyridin-2-ylsulfanylmethyl)-1H-pyrazol-3-one
CID 160594545
5-[4-[bromo(triphenyl)-λ5-phosphanyl]butyl]-2-phenyl-1H-pyrazol-3-one
CID 169096926

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-5-(pyrimidin-2-ylsulfanylmethyl)-1H-pyrazol-3-one?
The IUPAC name of 2-phenyl-5-(pyrimidin-2-ylsulfanylmethyl)-1H-pyrazol-3-one (CID 16584430) is 2-phenyl-5-(pyrimidin-2-ylsulfanylmethyl)-1H-pyrazol-3-one.
What is the SMILES notation for 2-phenyl-5-(pyrimidin-2-ylsulfanylmethyl)-1H-pyrazol-3-one?
The canonical SMILES for 2-phenyl-5-(pyrimidin-2-ylsulfanylmethyl)-1H-pyrazol-3-one is O=c1cc(CSc2ncccn2)[nH]n1-c1ccccc1.
What is the InChIKey of 2-phenyl-5-(pyrimidin-2-ylsulfanylmethyl)-1H-pyrazol-3-one?
The InChIKey is SWINDPGPZJMOOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4OS/c19-13-9-11(10-20-14-15-7-4-8-16-14)17-18(13)12-5-2-1-3-6-12/h1-9,17H,10H2.
What are the key properties of 2-phenyl-5-(pyrimidin-2-ylsulfanylmethyl)-1H-pyrazol-3-one?
2-phenyl-5-(pyrimidin-2-ylsulfanylmethyl)-1H-pyrazol-3-one has a molecular weight of 284.34 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-5-(pyrimidin-2-ylsulfanylmethyl)-1H-pyrazol-3-one is sourced from PubChem (CID 16584430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).