ethyl 2,4-dimethyl-5-oxo-1H-pyrazole-3-carboxylate

C8H12N2O3 — CID 131488270

IUPACethyl 2,4-dimethyl-5-oxo-1H-pyrazole-3-carboxylate
SMILESCCOC(=O)c1c(C)c(=O)[nH]n1C
InChIInChI=1S/C8H12N2O3/c1-4-13-8(12)6-5(2)7(11)9-10(6)3/h4H2,1-3H3,(H,9,11)
InChIKeyZTRSDPQXQMXALM-UHFFFAOYSA-N
MW184.19 g/mol
LogP0.20
Rot. Bonds2

About ethyl 2,4-dimethyl-5-oxo-1H-pyrazole-3-carboxylate

ethyl 2,4-dimethyl-5-oxo-1H-pyrazole-3-carboxylate (PubChem CID 131488270) has the molecular formula C8H12N2O3 and a molecular weight of 184.19 g/mol. Its IUPAC name is ethyl 2,4-dimethyl-5-oxo-1H-pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2,4-dimethyl-5-oxo-1H-pyrazole-3-carboxylate
PubChem CID131488270
Molecular FormulaC8H12N2O3
Molecular Weight184.19 g/mol
Exact Mass184.08
IUPAC Nameethyl 2,4-dimethyl-5-oxo-1H-pyrazole-3-carboxylate
SMILESCCOC(=O)c1c(C)c(=O)[nH]n1C
InChIInChI=1S/C8H12N2O3/c1-4-13-8(12)6-5(2)7(11)9-10(6)3/h4H2,1-3H3,(H,9,11)
InChIKeyZTRSDPQXQMXALM-UHFFFAOYSA-N
XLogP0.20
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,4-dimethyl-5-oxo-1H-pyrazole-3-carboxylate?
The IUPAC name of ethyl 2,4-dimethyl-5-oxo-1H-pyrazole-3-carboxylate (CID 131488270) is ethyl 2,4-dimethyl-5-oxo-1H-pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 2,4-dimethyl-5-oxo-1H-pyrazole-3-carboxylate?
The canonical SMILES for ethyl 2,4-dimethyl-5-oxo-1H-pyrazole-3-carboxylate is CCOC(=O)c1c(C)c(=O)[nH]n1C.
What is the InChIKey of ethyl 2,4-dimethyl-5-oxo-1H-pyrazole-3-carboxylate?
The InChIKey is ZTRSDPQXQMXALM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O3/c1-4-13-8(12)6-5(2)7(11)9-10(6)3/h4H2,1-3H3,(H,9,11).
What are the key properties of ethyl 2,4-dimethyl-5-oxo-1H-pyrazole-3-carboxylate?
ethyl 2,4-dimethyl-5-oxo-1H-pyrazole-3-carboxylate has a molecular weight of 184.19 g/mol, XLogP of 0.20, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,4-dimethyl-5-oxo-1H-pyrazole-3-carboxylate is sourced from PubChem (CID 131488270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).