2-(4-methyl-2-pyridinyl)-5-(phenylsulfanylmethyl)-1H-pyrazol-3-one

C16H15N3OS — CID 138482680

IUPAC2-(4-methyl-2-pyridinyl)-5-(phenylsulfanylmethyl)-1H-pyrazol-3-one
SMILESCc1ccnc(-n2[nH]c(CSc3ccccc3)cc2=O)c1
InChIInChI=1S/C16H15N3OS/c1-12-7-8-17-15(9-12)19-16(20)10-13(18-19)11-21-14-5-3-2-4-6-14/h2-10,18H,11H2,1H3
InChIKeyVABJUNGTIGLGCW-UHFFFAOYSA-N
MW297.38 g/mol
LogP3.16
Rot. Bonds4

About 2-(4-methyl-2-pyridinyl)-5-(phenylsulfanylmethyl)-1H-pyrazol-3-one

2-(4-methyl-2-pyridinyl)-5-(phenylsulfanylmethyl)-1H-pyrazol-3-one (PubChem CID 138482680) has the molecular formula C16H15N3OS and a molecular weight of 297.38 g/mol. Its IUPAC name is 2-(4-methyl-2-pyridinyl)-5-(phenylsulfanylmethyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(4-methyl-2-pyridinyl)-5-(phenylsulfanylmethyl)-1H-pyrazol-3-one
PubChem CID138482680
Molecular FormulaC16H15N3OS
Molecular Weight297.38 g/mol
Exact Mass297.09
IUPAC Name2-(4-methyl-2-pyridinyl)-5-(phenylsulfanylmethyl)-1H-pyrazol-3-one
SMILESCc1ccnc(-n2[nH]c(CSc3ccccc3)cc2=O)c1
InChIInChI=1S/C16H15N3OS/c1-12-7-8-17-15(9-12)19-16(20)10-13(18-19)11-21-14-5-3-2-4-6-14/h2-10,18H,11H2,1H3
InChIKeyVABJUNGTIGLGCW-UHFFFAOYSA-N
XLogP3.16
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(4-methyl-2-pyridinyl)-5-(phenylsulfanylmethyl)-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

Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-2-pyridinyl)-5-(phenylsulfanylmethyl)-1H-pyrazol-3-one?
The IUPAC name of 2-(4-methyl-2-pyridinyl)-5-(phenylsulfanylmethyl)-1H-pyrazol-3-one (CID 138482680) is 2-(4-methyl-2-pyridinyl)-5-(phenylsulfanylmethyl)-1H-pyrazol-3-one.
What is the SMILES notation for 2-(4-methyl-2-pyridinyl)-5-(phenylsulfanylmethyl)-1H-pyrazol-3-one?
The canonical SMILES for 2-(4-methyl-2-pyridinyl)-5-(phenylsulfanylmethyl)-1H-pyrazol-3-one is Cc1ccnc(-n2[nH]c(CSc3ccccc3)cc2=O)c1.
What is the InChIKey of 2-(4-methyl-2-pyridinyl)-5-(phenylsulfanylmethyl)-1H-pyrazol-3-one?
The InChIKey is VABJUNGTIGLGCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3OS/c1-12-7-8-17-15(9-12)19-16(20)10-13(18-19)11-21-14-5-3-2-4-6-14/h2-10,18H,11H2,1H3.
What are the key properties of 2-(4-methyl-2-pyridinyl)-5-(phenylsulfanylmethyl)-1H-pyrazol-3-one?
2-(4-methyl-2-pyridinyl)-5-(phenylsulfanylmethyl)-1H-pyrazol-3-one has a molecular weight of 297.38 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-2-pyridinyl)-5-(phenylsulfanylmethyl)-1H-pyrazol-3-one is sourced from PubChem (CID 138482680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).