dimethyl 5-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzene-1,3-dicarboxylate

C14H14N2O5 — CID 91068057

IUPACdimethyl 5-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(C(=O)OC)cc(-n2[nH]c(C)cc2=O)c1
InChIInChI=1S/C14H14N2O5/c1-8-4-12(17)16(15-8)11-6-9(13(18)20-2)5-10(7-11)14(19)21-3/h4-7,15H,1-3H3
InChIKeyUTBKKUDRNZLKKF-UHFFFAOYSA-N
MW290.28 g/mol
LogP1.05
Rot. Bonds3

About dimethyl 5-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzene-1,3-dicarboxylate

dimethyl 5-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzene-1,3-dicarboxylate (PubChem CID 91068057) has the molecular formula C14H14N2O5 and a molecular weight of 290.28 g/mol. Its IUPAC name is dimethyl 5-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzene-1,3-dicarboxylate
PubChem CID91068057
Molecular FormulaC14H14N2O5
Molecular Weight290.28 g/mol
Exact Mass290.09
IUPAC Namedimethyl 5-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(C(=O)OC)cc(-n2[nH]c(C)cc2=O)c1
InChIInChI=1S/C14H14N2O5/c1-8-4-12(17)16(15-8)11-6-9(13(18)20-2)5-10(7-11)14(19)21-3/h4-7,15H,1-3H3
InChIKeyUTBKKUDRNZLKKF-UHFFFAOYSA-N
XLogP1.05
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-(3-oxo-5-propan-2-yl-1H-pyrazol-2-yl)benzoate
CID 90824928
5-methyl-2-phenyl-1H-pyrazol-3-one
CID 67784781
methyl 4-(3-oxo-5-phenyl-1H-pyrazol-2-yl)benzoate
CID 19578500
dimethyl 5-pyrrol-1-ylbenzene-1,3-dicarboxylate
CID 18945171
2,2,2-trifluoro-N-[4-(5-methyl-3-oxo-1H-pyrazol-2-yl)phenyl]acetamide
CID 54194788
methyl 5-methyl-1H-pyrrole-3-carboxylate
CID 3831101
2-(3,4-dichlorophenyl)-5-methyl-1H-pyrazol-3-one
CID 2801248
methyl 4-(2-methyl-3-oxo-1H-pyrazol-5-yl)benzoate
CID 118537997
3-methoxycarbonyl-5-methylbenzoic acid
CID 7210836
methyl 3-acetyl-5-pyrrol-1-ylbenzoate
CID 18945329
methyl 3-(2,5-dimethylpyrrol-1-yl)-5-methoxybenzoate
CID 11108046
dimethyl 2,6-dihydroxybenzene-1,4-dicarboxylate
CID 11790883

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzene-1,3-dicarboxylate (CID 91068057) is dimethyl 5-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzene-1,3-dicarboxylate is COC(=O)c1cc(C(=O)OC)cc(-n2[nH]c(C)cc2=O)c1.
What is the InChIKey of dimethyl 5-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzene-1,3-dicarboxylate?
The InChIKey is UTBKKUDRNZLKKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O5/c1-8-4-12(17)16(15-8)11-6-9(13(18)20-2)5-10(7-11)14(19)21-3/h4-7,15H,1-3H3.
What are the key properties of dimethyl 5-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzene-1,3-dicarboxylate?
dimethyl 5-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzene-1,3-dicarboxylate has a molecular weight of 290.28 g/mol, XLogP of 1.05, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzene-1,3-dicarboxylate is sourced from PubChem (CID 91068057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).