2-(4,6-dimethylpyrimidin-2-yl)-4-methyl-5-phenyl-1H-pyrazol-3-one

C16H16N4O — CID 104844857

IUPAC2-(4,6-dimethylpyrimidin-2-yl)-4-methyl-5-phenyl-1H-pyrazol-3-one
SMILESCc1cc(C)nc(-n2[nH]c(-c3ccccc3)c(C)c2=O)n1
InChIInChI=1S/C16H16N4O/c1-10-9-11(2)18-16(17-10)20-15(21)12(3)14(19-20)13-7-5-4-6-8-13/h4-9,19H,1-3H3
InChIKeyCKNKDNKCKLJTJO-UHFFFAOYSA-N
MW280.33 g/mol
LogP2.55
Rot. Bonds2

About 2-(4,6-dimethylpyrimidin-2-yl)-4-methyl-5-phenyl-1H-pyrazol-3-one

2-(4,6-dimethylpyrimidin-2-yl)-4-methyl-5-phenyl-1H-pyrazol-3-one (PubChem CID 104844857) has the molecular formula C16H16N4O and a molecular weight of 280.33 g/mol. Its IUPAC name is 2-(4,6-dimethylpyrimidin-2-yl)-4-methyl-5-phenyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(4,6-dimethylpyrimidin-2-yl)-4-methyl-5-phenyl-1H-pyrazol-3-one
PubChem CID104844857
Molecular FormulaC16H16N4O
Molecular Weight280.33 g/mol
Exact Mass280.13
IUPAC Name2-(4,6-dimethylpyrimidin-2-yl)-4-methyl-5-phenyl-1H-pyrazol-3-one
SMILESCc1cc(C)nc(-n2[nH]c(-c3ccccc3)c(C)c2=O)n1
InChIInChI=1S/C16H16N4O/c1-10-9-11(2)18-16(17-10)20-15(21)12(3)14(19-20)13-7-5-4-6-8-13/h4-9,19H,1-3H3
InChIKeyCKNKDNKCKLJTJO-UHFFFAOYSA-N
XLogP2.55
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,4-dichlorophenyl)-4-methyl-5-phenyl-1H-pyrazol-3-one
CID 104844863
2,4-dimethyl-5-phenyl-1H-pyrazol-3-one
CID 10899399
3,5,6-trimethyl-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 761039
2-(4,6-dimethylpyrimidin-2-yl)-4-methyl-1H-pyrazolo[3,4-b]pyridin-3-one
CID 123280098
2-(4,6-dimethylpyrimidin-2-yl)-1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-one
CID 66021668
4-methyl-2-[(4-methylphenyl)methyl]-5-phenyl-1H-pyrazol-3-one
CID 104844877
2-cycloheptyl-4-methyl-5-phenyl-1H-pyrazol-3-one
CID 104844889
2-(4-fluorophenyl)-4-methyl-5-pyridin-3-yl-1H-pyrazol-3-one
CID 54108542
2-(4,6-dimethylpyrimidin-2-yl)-5-(furan-2-ylmethyl)-4-methyl-1H-pyrazolo[4,3-c]pyridine-3,6-dione
CID 16646021
2-[(2-chlorophenyl)methyl]-4-methyl-5-phenyl-1H-pyrazol-3-one
CID 104844908
4,6-dimethyl-2-phenylpyrimidine;methane
CID 159318650
2-(4,6-dimethylpyrimidin-2-yl)-5-methyl-4-[(4-methylphenyl)iminomethyl]-1H-pyrazol-3-one
CID 4970735

Frequently Asked Questions

What is the IUPAC name of 2-(4,6-dimethylpyrimidin-2-yl)-4-methyl-5-phenyl-1H-pyrazol-3-one?
The IUPAC name of 2-(4,6-dimethylpyrimidin-2-yl)-4-methyl-5-phenyl-1H-pyrazol-3-one (CID 104844857) is 2-(4,6-dimethylpyrimidin-2-yl)-4-methyl-5-phenyl-1H-pyrazol-3-one.
What is the SMILES notation for 2-(4,6-dimethylpyrimidin-2-yl)-4-methyl-5-phenyl-1H-pyrazol-3-one?
The canonical SMILES for 2-(4,6-dimethylpyrimidin-2-yl)-4-methyl-5-phenyl-1H-pyrazol-3-one is Cc1cc(C)nc(-n2[nH]c(-c3ccccc3)c(C)c2=O)n1.
What is the InChIKey of 2-(4,6-dimethylpyrimidin-2-yl)-4-methyl-5-phenyl-1H-pyrazol-3-one?
The InChIKey is CKNKDNKCKLJTJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O/c1-10-9-11(2)18-16(17-10)20-15(21)12(3)14(19-20)13-7-5-4-6-8-13/h4-9,19H,1-3H3.
What are the key properties of 2-(4,6-dimethylpyrimidin-2-yl)-4-methyl-5-phenyl-1H-pyrazol-3-one?
2-(4,6-dimethylpyrimidin-2-yl)-4-methyl-5-phenyl-1H-pyrazol-3-one has a molecular weight of 280.33 g/mol, XLogP of 2.55, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-dimethylpyrimidin-2-yl)-4-methyl-5-phenyl-1H-pyrazol-3-one is sourced from PubChem (CID 104844857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).