(4-ethylsulfanylphenyl)-(1-methylpyrazol-4-yl)methanone

C13H14N2OS — CID 106847933

IUPAC(4-ethylsulfanylphenyl)-(1-methylpyrazol-4-yl)methanone
SMILESCCSc1ccc(C(=O)c2cnn(C)c2)cc1
InChIInChI=1S/C13H14N2OS/c1-3-17-12-6-4-10(5-7-12)13(16)11-8-14-15(2)9-11/h4-9H,3H2,1-2H3
InChIKeyCFGZQHGSAGFPGL-UHFFFAOYSA-N
MW246.33 g/mol
LogP2.76
Rot. Bonds4

About (4-ethylsulfanylphenyl)-(1-methylpyrazol-4-yl)methanone

(4-ethylsulfanylphenyl)-(1-methylpyrazol-4-yl)methanone (PubChem CID 106847933) has the molecular formula C13H14N2OS and a molecular weight of 246.33 g/mol. Its IUPAC name is (4-ethylsulfanylphenyl)-(1-methylpyrazol-4-yl)methanone.

Molecular Properties

Compound Name(4-ethylsulfanylphenyl)-(1-methylpyrazol-4-yl)methanone
PubChem CID106847933
Molecular FormulaC13H14N2OS
Molecular Weight246.33 g/mol
Exact Mass246.08
IUPAC Name(4-ethylsulfanylphenyl)-(1-methylpyrazol-4-yl)methanone
SMILESCCSc1ccc(C(=O)c2cnn(C)c2)cc1
InChIInChI=1S/C13H14N2OS/c1-3-17-12-6-4-10(5-7-12)13(16)11-8-14-15(2)9-11/h4-9H,3H2,1-2H3
InChIKeyCFGZQHGSAGFPGL-UHFFFAOYSA-N
XLogP2.76
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4-ethylsulfanylphenyl)-(1-methylpyrazol-4-yl)methanone 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

2,3-dihydro-1,4-benzodioxin-6-yl-(4-ethylsulfanylphenyl)methanone
CID 106848083
(3-chlorophenyl)-(1-methylpyrazol-4-yl)methanone
CID 43161643
(2-ethylphenyl)-(1-methylpyrazol-4-yl)methanone
CID 114963914
(1-ethyl-4-methoxypyrazol-5-yl)-(4-ethylsulfanylphenyl)methanone
CID 106847992
(1-methylpyrazol-4-yl)-thiophen-3-ylmethanone
CID 43463314
(3-ethyl-1-methylpyrazol-4-yl)-(1-methylpyrazol-4-yl)methanone
CID 102811630
(4-chloro-1-propylpyrazol-5-yl)-(1-methylpyrazol-4-yl)methanone
CID 114640551
3-[1-(4-ethylsulfanylphenyl)ethyl]-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]urea
CID 56825761
1-(6-ethylsulfanylnaphthalen-2-yl)ethanone
CID 22152811
1-(1-methylpyrazol-4-yl)but-3-yn-1-one
CID 65195300
1-methylpyrazole-4-carboxylate
CID 6979031
naphthalen-2-yl-(1-propylpyrazol-4-yl)methanone
CID 62715712

Frequently Asked Questions

What is the IUPAC name of (4-ethylsulfanylphenyl)-(1-methylpyrazol-4-yl)methanone?
The IUPAC name of (4-ethylsulfanylphenyl)-(1-methylpyrazol-4-yl)methanone (CID 106847933) is (4-ethylsulfanylphenyl)-(1-methylpyrazol-4-yl)methanone.
What is the SMILES notation for (4-ethylsulfanylphenyl)-(1-methylpyrazol-4-yl)methanone?
The canonical SMILES for (4-ethylsulfanylphenyl)-(1-methylpyrazol-4-yl)methanone is CCSc1ccc(C(=O)c2cnn(C)c2)cc1.
What is the InChIKey of (4-ethylsulfanylphenyl)-(1-methylpyrazol-4-yl)methanone?
The InChIKey is CFGZQHGSAGFPGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2OS/c1-3-17-12-6-4-10(5-7-12)13(16)11-8-14-15(2)9-11/h4-9H,3H2,1-2H3.
What are the key properties of (4-ethylsulfanylphenyl)-(1-methylpyrazol-4-yl)methanone?
(4-ethylsulfanylphenyl)-(1-methylpyrazol-4-yl)methanone has a molecular weight of 246.33 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethylsulfanylphenyl)-(1-methylpyrazol-4-yl)methanone is sourced from PubChem (CID 106847933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).