ethyl 1-(4-methyl-2-pyridinyl)pyrazole-3-carboxylate

C12H13N3O2 — CID 125453403

IUPACethyl 1-(4-methyl-2-pyridinyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1ccn(-c2cc(C)ccn2)n1
InChIInChI=1S/C12H13N3O2/c1-3-17-12(16)10-5-7-15(14-10)11-8-9(2)4-6-13-11/h4-8H,3H2,1-2H3
InChIKeyMLQZVZQBZQGPNZ-UHFFFAOYSA-N
MW231.25 g/mol
LogP1.75
Rot. Bonds3

About ethyl 1-(4-methyl-2-pyridinyl)pyrazole-3-carboxylate

ethyl 1-(4-methyl-2-pyridinyl)pyrazole-3-carboxylate (PubChem CID 125453403) has the molecular formula C12H13N3O2 and a molecular weight of 231.25 g/mol. Its IUPAC name is ethyl 1-(4-methyl-2-pyridinyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-methyl-2-pyridinyl)pyrazole-3-carboxylate
PubChem CID125453403
Molecular FormulaC12H13N3O2
Molecular Weight231.25 g/mol
Exact Mass231.10
IUPAC Nameethyl 1-(4-methyl-2-pyridinyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1ccn(-c2cc(C)ccn2)n1
InChIInChI=1S/C12H13N3O2/c1-3-17-12(16)10-5-7-15(14-10)11-8-9(2)4-6-13-11/h4-8H,3H2,1-2H3
InChIKeyMLQZVZQBZQGPNZ-UHFFFAOYSA-N
XLogP1.75
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 ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-methyl-2-pyridinyl)pyrazole-3-carboxylate?
The IUPAC name of ethyl 1-(4-methyl-2-pyridinyl)pyrazole-3-carboxylate (CID 125453403) is ethyl 1-(4-methyl-2-pyridinyl)pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-(4-methyl-2-pyridinyl)pyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-(4-methyl-2-pyridinyl)pyrazole-3-carboxylate is CCOC(=O)c1ccn(-c2cc(C)ccn2)n1.
What is the InChIKey of ethyl 1-(4-methyl-2-pyridinyl)pyrazole-3-carboxylate?
The InChIKey is MLQZVZQBZQGPNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2/c1-3-17-12(16)10-5-7-15(14-10)11-8-9(2)4-6-13-11/h4-8H,3H2,1-2H3.
What are the key properties of ethyl 1-(4-methyl-2-pyridinyl)pyrazole-3-carboxylate?
ethyl 1-(4-methyl-2-pyridinyl)pyrazole-3-carboxylate has a molecular weight of 231.25 g/mol, XLogP of 1.75, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-methyl-2-pyridinyl)pyrazole-3-carboxylate is sourced from PubChem (CID 125453403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).