ethyl 2-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)acetate

C8H12N2O3 — CID 13017338

IUPACethyl 2-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)acetate
SMILESCCOC(=O)CC1C(=O)NN=C1C
InChIInChI=1S/C8H12N2O3/c1-3-13-7(11)4-6-5(2)9-10-8(6)12/h6H,3-4H2,1-2H3,(H,10,12)
InChIKeyANPCATYAWSFONN-UHFFFAOYSA-N
MW184.19 g/mol
LogP0.06
Rot. Bonds3

About ethyl 2-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)acetate

ethyl 2-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)acetate (PubChem CID 13017338) has the molecular formula C8H12N2O3 and a molecular weight of 184.19 g/mol. Its IUPAC name is ethyl 2-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)acetate
PubChem CID13017338
Molecular FormulaC8H12N2O3
Molecular Weight184.19 g/mol
Exact Mass184.08
IUPAC Nameethyl 2-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)acetate
SMILESCCOC(=O)CC1C(=O)NN=C1C
InChIInChI=1S/C8H12N2O3/c1-3-13-7(11)4-6-5(2)9-10-8(6)12/h6H,3-4H2,1-2H3,(H,10,12)
InChIKeyANPCATYAWSFONN-UHFFFAOYSA-N
XLogP0.06
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-4-yl)acetic acid
CID 2772063
Ethyl 5-Oxo-4,5-dihydro-1H-pyrazole-3-carboxylate
CID 225371
Butyl 5-oxo-1,4-dihydropyrazole-3-carboxylate
CID 350964
Ethyl 1,4,5,6-tetrahydro-3-methyl-6-oxo-4-pyridazinecarboxylate
CID 162520404
diethyl 6-oxo-4,5-dihydro-1H-pyridazine-3,4-dicarboxylate
CID 169973157
2-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]acetic acid
CID 942042
2-[(4R)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]acetic acid
CID 1403030
(3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-2-ium-4-yl)acetate
CID 4872828
Ethyl 4-methyl-5-oxo-1,4-dihydropyrazole-3-carboxylate
CID 13017365
Methyl 4-methyl-5-oxo-4,5-dihydro-1H-pyrazole-3-carboxylate
CID 13017368
methyl 2-(3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-4-yl)acetate
CID 45492311
4-Ethyl-5-oxo-1,4-dihydropyrazole-3-carboxylic acid
CID 83694668

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)acetate?
The IUPAC name of ethyl 2-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)acetate (CID 13017338) is ethyl 2-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)acetate.
What is the SMILES notation for ethyl 2-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)acetate?
The canonical SMILES for ethyl 2-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)acetate is CCOC(=O)CC1C(=O)NN=C1C.
What is the InChIKey of ethyl 2-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)acetate?
The InChIKey is ANPCATYAWSFONN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O3/c1-3-13-7(11)4-6-5(2)9-10-8(6)12/h6H,3-4H2,1-2H3,(H,10,12).
What are the key properties of ethyl 2-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)acetate?
ethyl 2-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)acetate has a molecular weight of 184.19 g/mol, XLogP of 0.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)acetate is sourced from PubChem (CID 13017338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).