ethyl 1,3-dimethylpyrazole-4-carboxylate

C8H12N2O2 — CID 10313289

IUPACethyl 1,3-dimethylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(C)nc1C
InChIInChI=1S/C8H12N2O2/c1-4-12-8(11)7-5-10(3)9-6(7)2/h5H,4H2,1-3H3
InChIKeyUEOAHNKIDQAFPD-UHFFFAOYSA-N
MW168.20 g/mol
LogP0.91
Rot. Bonds2

About ethyl 1,3-dimethylpyrazole-4-carboxylate

ethyl 1,3-dimethylpyrazole-4-carboxylate (PubChem CID 10313289) has the molecular formula C8H12N2O2 and a molecular weight of 168.20 g/mol. Its IUPAC name is ethyl 1,3-dimethylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1,3-dimethylpyrazole-4-carboxylate
PubChem CID10313289
Molecular FormulaC8H12N2O2
Molecular Weight168.20 g/mol
Exact Mass168.09
IUPAC Nameethyl 1,3-dimethylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(C)nc1C
InChIInChI=1S/C8H12N2O2/c1-4-12-8(11)7-5-10(3)9-6(7)2/h5H,4H2,1-3H3
InChIKeyUEOAHNKIDQAFPD-UHFFFAOYSA-N
XLogP0.91
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.20
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1,3-dimethylpyrazole-4-carboxylate?
The IUPAC name of ethyl 1,3-dimethylpyrazole-4-carboxylate (CID 10313289) is ethyl 1,3-dimethylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1,3-dimethylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 1,3-dimethylpyrazole-4-carboxylate is CCOC(=O)c1cn(C)nc1C.
What is the InChIKey of ethyl 1,3-dimethylpyrazole-4-carboxylate?
The InChIKey is UEOAHNKIDQAFPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2/c1-4-12-8(11)7-5-10(3)9-6(7)2/h5H,4H2,1-3H3.
What are the key properties of ethyl 1,3-dimethylpyrazole-4-carboxylate?
ethyl 1,3-dimethylpyrazole-4-carboxylate has a molecular weight of 168.20 g/mol, XLogP of 0.91, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,3-dimethylpyrazole-4-carboxylate is sourced from PubChem (CID 10313289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).