2-(2-methylphenyl)-5-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1H-pyrazol-3-one

C16H16N4OS — CID 16584489

IUPAC2-(2-methylphenyl)-5-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1H-pyrazol-3-one
SMILESCc1ccnc(SCc2cc(=O)n(-c3ccccc3C)[nH]2)n1
InChIInChI=1S/C16H16N4OS/c1-11-5-3-4-6-14(11)20-15(21)9-13(19-20)10-22-16-17-8-7-12(2)18-16/h3-9,19H,10H2,1-2H3
InChIKeySLLAZMKEJHDOFE-UHFFFAOYSA-N
MW312.40 g/mol
LogP2.86
Rot. Bonds4

About 2-(2-methylphenyl)-5-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1H-pyrazol-3-one

2-(2-methylphenyl)-5-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1H-pyrazol-3-one (PubChem CID 16584489) has the molecular formula C16H16N4OS and a molecular weight of 312.40 g/mol. Its IUPAC name is 2-(2-methylphenyl)-5-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(2-methylphenyl)-5-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1H-pyrazol-3-one
PubChem CID16584489
Molecular FormulaC16H16N4OS
Molecular Weight312.40 g/mol
Exact Mass312.10
IUPAC Name2-(2-methylphenyl)-5-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1H-pyrazol-3-one
SMILESCc1ccnc(SCc2cc(=O)n(-c3ccccc3C)[nH]2)n1
InChIInChI=1S/C16H16N4OS/c1-11-5-3-4-6-14(11)20-15(21)9-13(19-20)10-22-16-17-8-7-12(2)18-16/h3-9,19H,10H2,1-2H3
InChIKeySLLAZMKEJHDOFE-UHFFFAOYSA-N
XLogP2.86
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.40
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylphenyl)-5-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1H-pyrazol-3-one?
The IUPAC name of 2-(2-methylphenyl)-5-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1H-pyrazol-3-one (CID 16584489) is 2-(2-methylphenyl)-5-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1H-pyrazol-3-one.
What is the SMILES notation for 2-(2-methylphenyl)-5-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1H-pyrazol-3-one?
The canonical SMILES for 2-(2-methylphenyl)-5-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1H-pyrazol-3-one is Cc1ccnc(SCc2cc(=O)n(-c3ccccc3C)[nH]2)n1.
What is the InChIKey of 2-(2-methylphenyl)-5-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1H-pyrazol-3-one?
The InChIKey is SLLAZMKEJHDOFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4OS/c1-11-5-3-4-6-14(11)20-15(21)9-13(19-20)10-22-16-17-8-7-12(2)18-16/h3-9,19H,10H2,1-2H3.
What are the key properties of 2-(2-methylphenyl)-5-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1H-pyrazol-3-one?
2-(2-methylphenyl)-5-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1H-pyrazol-3-one has a molecular weight of 312.40 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylphenyl)-5-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1H-pyrazol-3-one is sourced from PubChem (CID 16584489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).