2-(4-methylpyrimidin-2-yl)sulfanyl-1-(3-phenyl-3,4-dihydropyrazol-2-yl)ethanone

C16H16N4OS — CID 2950462

IUPAC2-(4-methylpyrimidin-2-yl)sulfanyl-1-(3-phenyl-3,4-dihydropyrazol-2-yl)ethanone
SMILESCc1ccnc(SCC(=O)N2N=CCC2c2ccccc2)n1
InChIInChI=1S/C16H16N4OS/c1-12-7-9-17-16(19-12)22-11-15(21)20-14(8-10-18-20)13-5-3-2-4-6-13/h2-7,9-10,14H,8,11H2,1H3
InChIKeyOAVAVAVVGNZDFG-UHFFFAOYSA-N
MW312.40 g/mol
LogP2.84
Rot. Bonds4

About 2-(4-methylpyrimidin-2-yl)sulfanyl-1-(3-phenyl-3,4-dihydropyrazol-2-yl)ethanone

2-(4-methylpyrimidin-2-yl)sulfanyl-1-(3-phenyl-3,4-dihydropyrazol-2-yl)ethanone (PubChem CID 2950462) has the molecular formula C16H16N4OS and a molecular weight of 312.40 g/mol. Its IUPAC name is 2-(4-methylpyrimidin-2-yl)sulfanyl-1-(3-phenyl-3,4-dihydropyrazol-2-yl)ethanone.

Molecular Properties

Compound Name2-(4-methylpyrimidin-2-yl)sulfanyl-1-(3-phenyl-3,4-dihydropyrazol-2-yl)ethanone
PubChem CID2950462
Molecular FormulaC16H16N4OS
Molecular Weight312.40 g/mol
Exact Mass312.10
IUPAC Name2-(4-methylpyrimidin-2-yl)sulfanyl-1-(3-phenyl-3,4-dihydropyrazol-2-yl)ethanone
SMILESCc1ccnc(SCC(=O)N2N=CCC2c2ccccc2)n1
InChIInChI=1S/C16H16N4OS/c1-12-7-9-17-16(19-12)22-11-15(21)20-14(8-10-18-20)13-5-3-2-4-6-13/h2-7,9-10,14H,8,11H2,1H3
InChIKeyOAVAVAVVGNZDFG-UHFFFAOYSA-N
XLogP2.84
TPSA58.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.40
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpyrimidin-2-yl)sulfanyl-1-(3-phenyl-3,4-dihydropyrazol-2-yl)ethanone?
The IUPAC name of 2-(4-methylpyrimidin-2-yl)sulfanyl-1-(3-phenyl-3,4-dihydropyrazol-2-yl)ethanone (CID 2950462) is 2-(4-methylpyrimidin-2-yl)sulfanyl-1-(3-phenyl-3,4-dihydropyrazol-2-yl)ethanone.
What is the SMILES notation for 2-(4-methylpyrimidin-2-yl)sulfanyl-1-(3-phenyl-3,4-dihydropyrazol-2-yl)ethanone?
The canonical SMILES for 2-(4-methylpyrimidin-2-yl)sulfanyl-1-(3-phenyl-3,4-dihydropyrazol-2-yl)ethanone is Cc1ccnc(SCC(=O)N2N=CCC2c2ccccc2)n1.
What is the InChIKey of 2-(4-methylpyrimidin-2-yl)sulfanyl-1-(3-phenyl-3,4-dihydropyrazol-2-yl)ethanone?
The InChIKey is OAVAVAVVGNZDFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4OS/c1-12-7-9-17-16(19-12)22-11-15(21)20-14(8-10-18-20)13-5-3-2-4-6-13/h2-7,9-10,14H,8,11H2,1H3.
What are the key properties of 2-(4-methylpyrimidin-2-yl)sulfanyl-1-(3-phenyl-3,4-dihydropyrazol-2-yl)ethanone?
2-(4-methylpyrimidin-2-yl)sulfanyl-1-(3-phenyl-3,4-dihydropyrazol-2-yl)ethanone has a molecular weight of 312.40 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpyrimidin-2-yl)sulfanyl-1-(3-phenyl-3,4-dihydropyrazol-2-yl)ethanone is sourced from PubChem (CID 2950462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).