(3,5-dimethyl-4-pyrimidin-2-ylsulfanylpyrazol-1-yl)-(4-methylphenyl)methanone

C17H16N4OS — CID 2745241

IUPAC(3,5-dimethyl-4-pyrimidin-2-ylsulfanylpyrazol-1-yl)-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)n2nc(C)c(Sc3ncccn3)c2C)cc1
InChIInChI=1S/C17H16N4OS/c1-11-5-7-14(8-6-11)16(22)21-13(3)15(12(2)20-21)23-17-18-9-4-10-19-17/h4-10H,1-3H3
InChIKeyIVHKPNYAJMBINZ-UHFFFAOYSA-N
MW324.41 g/mol
LogP3.44
Rot. Bonds3

About (3,5-dimethyl-4-pyrimidin-2-ylsulfanylpyrazol-1-yl)-(4-methylphenyl)methanone

(3,5-dimethyl-4-pyrimidin-2-ylsulfanylpyrazol-1-yl)-(4-methylphenyl)methanone (PubChem CID 2745241) has the molecular formula C17H16N4OS and a molecular weight of 324.41 g/mol. Its IUPAC name is (3,5-dimethyl-4-pyrimidin-2-ylsulfanylpyrazol-1-yl)-(4-methylphenyl)methanone.

Molecular Properties

Compound Name(3,5-dimethyl-4-pyrimidin-2-ylsulfanylpyrazol-1-yl)-(4-methylphenyl)methanone
PubChem CID2745241
Molecular FormulaC17H16N4OS
Molecular Weight324.41 g/mol
Exact Mass324.10
IUPAC Name(3,5-dimethyl-4-pyrimidin-2-ylsulfanylpyrazol-1-yl)-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)n2nc(C)c(Sc3ncccn3)c2C)cc1
InChIInChI=1S/C17H16N4OS/c1-11-5-7-14(8-6-11)16(22)21-13(3)15(12(2)20-21)23-17-18-9-4-10-19-17/h4-10H,1-3H3
InChIKeyIVHKPNYAJMBINZ-UHFFFAOYSA-N
XLogP3.44
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3,5-dimethyl-4-pyrimidin-2-ylsulfanylpyrazol-1-yl)-(4-methylphenyl)methanone?
The IUPAC name of (3,5-dimethyl-4-pyrimidin-2-ylsulfanylpyrazol-1-yl)-(4-methylphenyl)methanone (CID 2745241) is (3,5-dimethyl-4-pyrimidin-2-ylsulfanylpyrazol-1-yl)-(4-methylphenyl)methanone.
What is the SMILES notation for (3,5-dimethyl-4-pyrimidin-2-ylsulfanylpyrazol-1-yl)-(4-methylphenyl)methanone?
The canonical SMILES for (3,5-dimethyl-4-pyrimidin-2-ylsulfanylpyrazol-1-yl)-(4-methylphenyl)methanone is Cc1ccc(C(=O)n2nc(C)c(Sc3ncccn3)c2C)cc1.
What is the InChIKey of (3,5-dimethyl-4-pyrimidin-2-ylsulfanylpyrazol-1-yl)-(4-methylphenyl)methanone?
The InChIKey is IVHKPNYAJMBINZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4OS/c1-11-5-7-14(8-6-11)16(22)21-13(3)15(12(2)20-21)23-17-18-9-4-10-19-17/h4-10H,1-3H3.
What are the key properties of (3,5-dimethyl-4-pyrimidin-2-ylsulfanylpyrazol-1-yl)-(4-methylphenyl)methanone?
(3,5-dimethyl-4-pyrimidin-2-ylsulfanylpyrazol-1-yl)-(4-methylphenyl)methanone has a molecular weight of 324.41 g/mol, XLogP of 3.44, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethyl-4-pyrimidin-2-ylsulfanylpyrazol-1-yl)-(4-methylphenyl)methanone is sourced from PubChem (CID 2745241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).