ethyl 1-methyl-5-pyridin-2-ylpyrazole-3-carboxylate

C12H13N3O2 — CID 67299944

IUPACethyl 1-methyl-5-pyridin-2-ylpyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccn2)n(C)n1
InChIInChI=1S/C12H13N3O2/c1-3-17-12(16)10-8-11(15(2)14-10)9-6-4-5-7-13-9/h4-8H,3H2,1-2H3
InChIKeyDDGJVCSSPMFOCA-UHFFFAOYSA-N
MW231.25 g/mol
LogP1.66
Rot. Bonds3

About ethyl 1-methyl-5-pyridin-2-ylpyrazole-3-carboxylate

ethyl 1-methyl-5-pyridin-2-ylpyrazole-3-carboxylate (PubChem CID 67299944) has the molecular formula C12H13N3O2 and a molecular weight of 231.25 g/mol. Its IUPAC name is ethyl 1-methyl-5-pyridin-2-ylpyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-methyl-5-pyridin-2-ylpyrazole-3-carboxylate
PubChem CID67299944
Molecular FormulaC12H13N3O2
Molecular Weight231.25 g/mol
Exact Mass231.10
IUPAC Nameethyl 1-methyl-5-pyridin-2-ylpyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccn2)n(C)n1
InChIInChI=1S/C12H13N3O2/c1-3-17-12(16)10-8-11(15(2)14-10)9-6-4-5-7-13-9/h4-8H,3H2,1-2H3
InChIKeyDDGJVCSSPMFOCA-UHFFFAOYSA-N
XLogP1.66
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-methyl-5-pyridin-2-ylpyrazole-3-carboxylate?
The IUPAC name of ethyl 1-methyl-5-pyridin-2-ylpyrazole-3-carboxylate (CID 67299944) is ethyl 1-methyl-5-pyridin-2-ylpyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-methyl-5-pyridin-2-ylpyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-methyl-5-pyridin-2-ylpyrazole-3-carboxylate is CCOC(=O)c1cc(-c2ccccn2)n(C)n1.
What is the InChIKey of ethyl 1-methyl-5-pyridin-2-ylpyrazole-3-carboxylate?
The InChIKey is DDGJVCSSPMFOCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2/c1-3-17-12(16)10-8-11(15(2)14-10)9-6-4-5-7-13-9/h4-8H,3H2,1-2H3.
What are the key properties of ethyl 1-methyl-5-pyridin-2-ylpyrazole-3-carboxylate?
ethyl 1-methyl-5-pyridin-2-ylpyrazole-3-carboxylate has a molecular weight of 231.25 g/mol, XLogP of 1.66, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-methyl-5-pyridin-2-ylpyrazole-3-carboxylate is sourced from PubChem (CID 67299944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).