5-methyl-6-[(4-methylphenyl)methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate

C16H14N3O3- — CID 3422239

IUPAC5-methyl-6-[(4-methylphenyl)methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCc1ccc(Cc2c(C)nc3c(C(=O)[O-])c[nH]n3c2=O)cc1
InChIInChI=1S/C16H15N3O3/c1-9-3-5-11(6-4-9)7-12-10(2)18-14-13(16(21)22)8-17-19(14)15(12)20/h3-6,8,17H,7H2,1-2H3,(H,21,22)/p-1
InChIKeyIOASDYOSCAWWFE-UHFFFAOYSA-M
MW296.31 g/mol
LogP0.59
Rot. Bonds3

About 5-methyl-6-[(4-methylphenyl)methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate

5-methyl-6-[(4-methylphenyl)methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 3422239) has the molecular formula C16H14N3O3- and a molecular weight of 296.31 g/mol. Its IUPAC name is 5-methyl-6-[(4-methylphenyl)methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

Compound Name5-methyl-6-[(4-methylphenyl)methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
PubChem CID3422239
Molecular FormulaC16H14N3O3-
Molecular Weight296.31 g/mol
Exact Mass296.10
IUPAC Name5-methyl-6-[(4-methylphenyl)methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCc1ccc(Cc2c(C)nc3c(C(=O)[O-])c[nH]n3c2=O)cc1
InChIInChI=1S/C16H15N3O3/c1-9-3-5-11(6-4-9)7-12-10(2)18-14-13(16(21)22)8-17-19(14)15(12)20/h3-6,8,17H,7H2,1-2H3,(H,21,22)/p-1
InChIKeyIOASDYOSCAWWFE-UHFFFAOYSA-M
XLogP0.59
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.31
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-[(4-chlorophenyl)methyl]-5-methyl-3-(piperidine-1-carbonyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 6619197
3-bromo-6-[(4-fluorophenyl)methyl]-5-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 82273508
6-[(4-chlorophenyl)methyl]-5-methyl-7-oxo-N-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 155406797
6-[(4-fluorophenyl)methyl]-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 82273430
6-[(4-chlorophenyl)methyl]-5-methyl-7-oxo-N-(pyridin-3-ylmethyl)-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 15999038
6-[(2-chloro-4-fluorophenyl)methyl]-5-methyl-N-[2-(4-methylphenyl)ethyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 5051328
6-[(2-fluorophenyl)methyl]-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 82273441
6-[(4-fluorophenyl)methyl]-5-methyl-N-(2-morpholin-4-ylethyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 15996161
6-[(4-fluorophenyl)methyl]-5-methyl-3-pyridin-4-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 82273493
6-[(4-chlorophenyl)methyl]-5-methyl-3-pyridin-3-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 82273473
ethyl 6-benzyl-5-chloro-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 54768557
6-[(4-chlorophenyl)methyl]-2,5-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 82273286

Frequently Asked Questions

What is the IUPAC name of 5-methyl-6-[(4-methylphenyl)methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The IUPAC name of 5-methyl-6-[(4-methylphenyl)methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 3422239) is 5-methyl-6-[(4-methylphenyl)methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate.
What is the SMILES notation for 5-methyl-6-[(4-methylphenyl)methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The canonical SMILES for 5-methyl-6-[(4-methylphenyl)methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate is Cc1ccc(Cc2c(C)nc3c(C(=O)[O-])c[nH]n3c2=O)cc1.
What is the InChIKey of 5-methyl-6-[(4-methylphenyl)methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The InChIKey is IOASDYOSCAWWFE-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H15N3O3/c1-9-3-5-11(6-4-9)7-12-10(2)18-14-13(16(21)22)8-17-19(14)15(12)20/h3-6,8,17H,7H2,1-2H3,(H,21,22)/p-1.
What are the key properties of 5-methyl-6-[(4-methylphenyl)methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate?
5-methyl-6-[(4-methylphenyl)methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 296.31 g/mol, XLogP of 0.59, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-6-[(4-methylphenyl)methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 3422239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).