2-(3,5-dimethylpyrazol-1-yl)-4-(4-methylsulfonylphenyl)-1H-pyrimidin-6-one

C16H16N4O3S — CID 162675756

IUPAC2-(3,5-dimethylpyrazol-1-yl)-4-(4-methylsulfonylphenyl)-1H-pyrimidin-6-one
SMILESCc1cc(C)n(-c2nc(-c3ccc(S(C)(=O)=O)cc3)cc(=O)[nH]2)n1
InChIInChI=1S/C16H16N4O3S/c1-10-8-11(2)20(19-10)16-17-14(9-15(21)18-16)12-4-6-13(7-5-12)24(3,22)23/h4-9H,1-3H3,(H,17,18,21)
InChIKeyCZTABKIVFHQGJU-UHFFFAOYSA-N
MW344.40 g/mol
LogP1.64
Rot. Bonds3

About 2-(3,5-dimethylpyrazol-1-yl)-4-(4-methylsulfonylphenyl)-1H-pyrimidin-6-one

2-(3,5-dimethylpyrazol-1-yl)-4-(4-methylsulfonylphenyl)-1H-pyrimidin-6-one (PubChem CID 162675756) has the molecular formula C16H16N4O3S and a molecular weight of 344.40 g/mol. Its IUPAC name is 2-(3,5-dimethylpyrazol-1-yl)-4-(4-methylsulfonylphenyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(3,5-dimethylpyrazol-1-yl)-4-(4-methylsulfonylphenyl)-1H-pyrimidin-6-one
PubChem CID162675756
Molecular FormulaC16H16N4O3S
Molecular Weight344.40 g/mol
Exact Mass344.09
IUPAC Name2-(3,5-dimethylpyrazol-1-yl)-4-(4-methylsulfonylphenyl)-1H-pyrimidin-6-one
SMILESCc1cc(C)n(-c2nc(-c3ccc(S(C)(=O)=O)cc3)cc(=O)[nH]2)n1
InChIInChI=1S/C16H16N4O3S/c1-10-8-11(2)20(19-10)16-17-14(9-15(21)18-16)12-4-6-13(7-5-12)24(3,22)23/h4-9H,1-3H3,(H,17,18,21)
InChIKeyCZTABKIVFHQGJU-UHFFFAOYSA-N
XLogP1.64
TPSA97.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.40
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylpyrazol-1-yl)-4-(4-methylsulfonylphenyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-(3,5-dimethylpyrazol-1-yl)-4-(4-methylsulfonylphenyl)-1H-pyrimidin-6-one (CID 162675756) is 2-(3,5-dimethylpyrazol-1-yl)-4-(4-methylsulfonylphenyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(3,5-dimethylpyrazol-1-yl)-4-(4-methylsulfonylphenyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-(3,5-dimethylpyrazol-1-yl)-4-(4-methylsulfonylphenyl)-1H-pyrimidin-6-one is Cc1cc(C)n(-c2nc(-c3ccc(S(C)(=O)=O)cc3)cc(=O)[nH]2)n1.
What is the InChIKey of 2-(3,5-dimethylpyrazol-1-yl)-4-(4-methylsulfonylphenyl)-1H-pyrimidin-6-one?
The InChIKey is CZTABKIVFHQGJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O3S/c1-10-8-11(2)20(19-10)16-17-14(9-15(21)18-16)12-4-6-13(7-5-12)24(3,22)23/h4-9H,1-3H3,(H,17,18,21).
What are the key properties of 2-(3,5-dimethylpyrazol-1-yl)-4-(4-methylsulfonylphenyl)-1H-pyrimidin-6-one?
2-(3,5-dimethylpyrazol-1-yl)-4-(4-methylsulfonylphenyl)-1H-pyrimidin-6-one has a molecular weight of 344.40 g/mol, XLogP of 1.64, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylpyrazol-1-yl)-4-(4-methylsulfonylphenyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 162675756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).