ethyl 3-ethyl-1-methylpyrazole-5-carboxylate

C9H14N2O2 — CID 15131401

IUPACethyl 3-ethyl-1-methylpyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(CC)nn1C
InChIInChI=1S/C9H14N2O2/c1-4-7-6-8(11(3)10-7)9(12)13-5-2/h6H,4-5H2,1-3H3
InChIKeyLDRIQRYSIQKISI-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.16
Rot. Bonds3

About ethyl 3-ethyl-1-methylpyrazole-5-carboxylate

ethyl 3-ethyl-1-methylpyrazole-5-carboxylate (PubChem CID 15131401) has the molecular formula C9H14N2O2 and a molecular weight of 182.22 g/mol. Its IUPAC name is ethyl 3-ethyl-1-methylpyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-ethyl-1-methylpyrazole-5-carboxylate
PubChem CID15131401
Molecular FormulaC9H14N2O2
Molecular Weight182.22 g/mol
Exact Mass182.11
IUPAC Nameethyl 3-ethyl-1-methylpyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(CC)nn1C
InChIInChI=1S/C9H14N2O2/c1-4-7-6-8(11(3)10-7)9(12)13-5-2/h6H,4-5H2,1-3H3
InChIKeyLDRIQRYSIQKISI-UHFFFAOYSA-N
XLogP1.16
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-tert-butyl-1-methyl-1H-pyrazole-5-carboxylic acid
CID 720529
5-Ethyl 1-methyl-1H-pyrazole-3,5-dicarboxylate
CID 671237
1,3-Dimethyl-1H-pyrazole-5-carboxylic acid
CID 587721
3-ethyl-1-methyl-1H-pyrazole-5-carboxylic acid
CID 820565
1,3-Dimethyl-5-ethoxycarbonylpyrazole
CID 138576
1,5-Dimethyl-3-ethoxycarbonylpyrazole
CID 138577
1-methyl-3-propyl-1H-pyrazole-5-carboxylic acid
CID 587797
1-Methyl-3-(propan-2-yl)-1H-pyrazole-5-carboxylic acid
CID 3157470
1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carboxylic acid
CID 6484132
[(2E)-3,7-dimethylocta-2,6-dienyl] 2-tert-butyl-5-methylpyrazole-3-carboxylate
CID 52921547
[(2E)-3,7-dimethylocta-2,6-dienyl] 1-tert-butyl-3-propylpyrazole-5-carboxylate
CID 52921549
[(2E)-3,7-dimethylocta-2,6-dienyl] 1-tert-butyl-3-propan-2-ylpyrazole-5-carboxylate
CID 52921551

Frequently Asked Questions

What is the IUPAC name of ethyl 3-ethyl-1-methylpyrazole-5-carboxylate?
The IUPAC name of ethyl 3-ethyl-1-methylpyrazole-5-carboxylate (CID 15131401) is ethyl 3-ethyl-1-methylpyrazole-5-carboxylate.
What is the SMILES notation for ethyl 3-ethyl-1-methylpyrazole-5-carboxylate?
The canonical SMILES for ethyl 3-ethyl-1-methylpyrazole-5-carboxylate is CCOC(=O)c1cc(CC)nn1C.
What is the InChIKey of ethyl 3-ethyl-1-methylpyrazole-5-carboxylate?
The InChIKey is LDRIQRYSIQKISI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2/c1-4-7-6-8(11(3)10-7)9(12)13-5-2/h6H,4-5H2,1-3H3.
What are the key properties of ethyl 3-ethyl-1-methylpyrazole-5-carboxylate?
ethyl 3-ethyl-1-methylpyrazole-5-carboxylate has a molecular weight of 182.22 g/mol, XLogP of 1.16, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-ethyl-1-methylpyrazole-5-carboxylate is sourced from PubChem (CID 15131401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).