ethyl 2-methyl-5-oxo-1H-pyrazole-3-carboxylate

C7H10N2O3 — CID 639724

IUPACethyl 2-methyl-5-oxo-1H-pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(=O)[nH]n1C
InChIInChI=1S/C7H10N2O3/c1-3-12-7(11)5-4-6(10)8-9(5)2/h4H,3H2,1-2H3,(H,8,10)
InChIKeyYMBWWRQULHMZBY-UHFFFAOYSA-N
MW170.17 g/mol
LogP-0.11
Rot. Bonds2

About ethyl 2-methyl-5-oxo-1H-pyrazole-3-carboxylate

ethyl 2-methyl-5-oxo-1H-pyrazole-3-carboxylate (PubChem CID 639724) has the molecular formula C7H10N2O3 and a molecular weight of 170.17 g/mol. Its IUPAC name is ethyl 2-methyl-5-oxo-1H-pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-methyl-5-oxo-1H-pyrazole-3-carboxylate
PubChem CID639724
Molecular FormulaC7H10N2O3
Molecular Weight170.17 g/mol
Exact Mass170.07
IUPAC Nameethyl 2-methyl-5-oxo-1H-pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(=O)[nH]n1C
InChIInChI=1S/C7H10N2O3/c1-3-12-7(11)5-4-6(10)8-9(5)2/h4H,3H2,1-2H3,(H,8,10)
InChIKeyYMBWWRQULHMZBY-UHFFFAOYSA-N
XLogP-0.11
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.17
LogP ≤ 5-0.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-Hydroxy-1-methyl-1H-pyrazole-3-carboxylic acid methyl ester
CID 334058
5-Hydroxy-1H-pyrazole-3-carboxylic acid ethyl ester
CID 12847993
5-Hydroxy-1H-pyrazole-3-carboxylic acid methyl ester
CID 6957297
Methyl 2-methyl-5-oxo-2,5-dihydro-1H-pyrazole-3-carboxylate
CID 304501
Ethyl 1-methyl-5-oxo-2,5-dihydro-1H-pyrazole-3-carboxylate
CID 12492952
ethyl 1-ethyl-3-hydroxy-1H-pyrazole-5-carboxylate
CID 75409812
Methyl 1,2-dimethyl-5-oxo-2,5-dihydro-1H-pyrazole-3-carboxylate
CID 12276036
Ethyl 4-fluoro-5-hydroxy-1-methyl-1H-pyrazole-3-carboxylate
CID 97616736
Ethyl 4-fluoro-3-hydroxy-1-methyl-1h-pyrazole-5-carboxylate
CID 164664243
ethyl (Z)-3-amino-2-(3,6-dioxo-1H-pyridazin-2-yl)but-2-enoate
CID 5973153
ethyl 3-amino-2-(3,6-dioxo-1H-pyridazin-2-yl)but-2-enoate
CID 337001
ethyl 4-amino-2-methyl-3-oxo-1H-pyrazole-5-carboxylate
CID 13133524

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-5-oxo-1H-pyrazole-3-carboxylate?
The IUPAC name of ethyl 2-methyl-5-oxo-1H-pyrazole-3-carboxylate (CID 639724) is ethyl 2-methyl-5-oxo-1H-pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 2-methyl-5-oxo-1H-pyrazole-3-carboxylate?
The canonical SMILES for ethyl 2-methyl-5-oxo-1H-pyrazole-3-carboxylate is CCOC(=O)c1cc(=O)[nH]n1C.
What is the InChIKey of ethyl 2-methyl-5-oxo-1H-pyrazole-3-carboxylate?
The InChIKey is YMBWWRQULHMZBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O3/c1-3-12-7(11)5-4-6(10)8-9(5)2/h4H,3H2,1-2H3,(H,8,10).
What are the key properties of ethyl 2-methyl-5-oxo-1H-pyrazole-3-carboxylate?
ethyl 2-methyl-5-oxo-1H-pyrazole-3-carboxylate has a molecular weight of 170.17 g/mol, XLogP of -0.11, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-5-oxo-1H-pyrazole-3-carboxylate is sourced from PubChem (CID 639724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).