ethyl 2-(4-formyl-3-methylpyrazol-1-yl)pyridine-3-carboxylate

C13H13N3O3 — CID 134954080

IUPACethyl 2-(4-formyl-3-methylpyrazol-1-yl)pyridine-3-carboxylate
SMILESCCOC(=O)c1cccnc1-n1cc(C=O)c(C)n1
InChIInChI=1S/C13H13N3O3/c1-3-19-13(18)11-5-4-6-14-12(11)16-7-10(8-17)9(2)15-16/h4-8H,3H2,1-2H3
InChIKeyAKJPKERWLRNVOI-UHFFFAOYSA-N
MW259.26 g/mol
LogP1.56
Rot. Bonds4

About ethyl 2-(4-formyl-3-methylpyrazol-1-yl)pyridine-3-carboxylate

ethyl 2-(4-formyl-3-methylpyrazol-1-yl)pyridine-3-carboxylate (PubChem CID 134954080) has the molecular formula C13H13N3O3 and a molecular weight of 259.26 g/mol. Its IUPAC name is ethyl 2-(4-formyl-3-methylpyrazol-1-yl)pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4-formyl-3-methylpyrazol-1-yl)pyridine-3-carboxylate
PubChem CID134954080
Molecular FormulaC13H13N3O3
Molecular Weight259.26 g/mol
Exact Mass259.10
IUPAC Nameethyl 2-(4-formyl-3-methylpyrazol-1-yl)pyridine-3-carboxylate
SMILESCCOC(=O)c1cccnc1-n1cc(C=O)c(C)n1
InChIInChI=1S/C13H13N3O3/c1-3-19-13(18)11-5-4-6-14-12(11)16-7-10(8-17)9(2)15-16/h4-8H,3H2,1-2H3
InChIKeyAKJPKERWLRNVOI-UHFFFAOYSA-N
XLogP1.56
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

1-(3-fluoro-2-pyridinyl)-3-methylpyrazole-4-carbaldehyde
CID 58268608
ethyl 1-[3-(methoxymethyl)-2-pyridinyl]-3-methylpyrazole-4-carboxylate
CID 67167942
ethyl 1-[3-(acetyloxymethyl)-2-pyridinyl]-3-methylpyrazole-4-carboxylate
CID 141294210
1-(3-ethoxycarbonyl-2-pyridinyl)imidazole-4-carboxylic acid
CID 63343432
ethyl 2-(4-ethoxycarbonylpiperidin-1-yl)pyridine-3-carboxylate
CID 71741541
ethyl 2-phenylpyridine-3-carboxylate
CID 10846916
ethyl 2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]pyridine-3-carboxylate
CID 63309811
ethyl 2-(3-fluoropyrrolidin-1-yl)pyridine-3-carboxylate
CID 123284983
ethyl 2-indazol-1-ylpyridine-3-carboxylate
CID 66720157
ethyl 2-(2-formylimidazol-1-yl)benzoate
CID 83383313
ethyl 2-(tert-butylamino)pyridine-3-carboxylate
CID 90095757
ethyl 2-(3-ethoxycarbonylphenyl)pyridine-3-carboxylate
CID 134833739

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-formyl-3-methylpyrazol-1-yl)pyridine-3-carboxylate?
The IUPAC name of ethyl 2-(4-formyl-3-methylpyrazol-1-yl)pyridine-3-carboxylate (CID 134954080) is ethyl 2-(4-formyl-3-methylpyrazol-1-yl)pyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-(4-formyl-3-methylpyrazol-1-yl)pyridine-3-carboxylate?
The canonical SMILES for ethyl 2-(4-formyl-3-methylpyrazol-1-yl)pyridine-3-carboxylate is CCOC(=O)c1cccnc1-n1cc(C=O)c(C)n1.
What is the InChIKey of ethyl 2-(4-formyl-3-methylpyrazol-1-yl)pyridine-3-carboxylate?
The InChIKey is AKJPKERWLRNVOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3/c1-3-19-13(18)11-5-4-6-14-12(11)16-7-10(8-17)9(2)15-16/h4-8H,3H2,1-2H3.
What are the key properties of ethyl 2-(4-formyl-3-methylpyrazol-1-yl)pyridine-3-carboxylate?
ethyl 2-(4-formyl-3-methylpyrazol-1-yl)pyridine-3-carboxylate has a molecular weight of 259.26 g/mol, XLogP of 1.56, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-formyl-3-methylpyrazol-1-yl)pyridine-3-carboxylate is sourced from PubChem (CID 134954080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).