ethyl 1-methylpyrazole-4-carboxylate

C7H10N2O2 — CID 11116265

IUPACethyl 1-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C)c1
InChIInChI=1S/C7H10N2O2/c1-3-11-7(10)6-4-8-9(2)5-6/h4-5H,3H2,1-2H3
InChIKeyGXKQVOXCQOQZED-UHFFFAOYSA-N
MW154.17 g/mol
LogP0.60
Rot. Bonds2

About ethyl 1-methylpyrazole-4-carboxylate

ethyl 1-methylpyrazole-4-carboxylate (PubChem CID 11116265) has the molecular formula C7H10N2O2 and a molecular weight of 154.17 g/mol. Its IUPAC name is ethyl 1-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-methylpyrazole-4-carboxylate
PubChem CID11116265
Molecular FormulaC7H10N2O2
Molecular Weight154.17 g/mol
Exact Mass154.07
IUPAC Nameethyl 1-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C)c1
InChIInChI=1S/C7H10N2O2/c1-3-11-7(10)6-4-8-9(2)5-6/h4-5H,3H2,1-2H3
InChIKeyGXKQVOXCQOQZED-UHFFFAOYSA-N
XLogP0.60
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.17
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-methylpyrazole-4-carboxylate?
The IUPAC name of ethyl 1-methylpyrazole-4-carboxylate (CID 11116265) is ethyl 1-methylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-methylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-methylpyrazole-4-carboxylate is CCOC(=O)c1cnn(C)c1.
What is the InChIKey of ethyl 1-methylpyrazole-4-carboxylate?
The InChIKey is GXKQVOXCQOQZED-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O2/c1-3-11-7(10)6-4-8-9(2)5-6/h4-5H,3H2,1-2H3.
What are the key properties of ethyl 1-methylpyrazole-4-carboxylate?
ethyl 1-methylpyrazole-4-carboxylate has a molecular weight of 154.17 g/mol, XLogP of 0.60, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-methylpyrazole-4-carboxylate is sourced from PubChem (CID 11116265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).