methyl 5-ethyl-3-pyridin-4-yl-1H-pyrazole-4-carboxylate

C12H13N3O2 — CID 121212204

IUPACmethyl 5-ethyl-3-pyridin-4-yl-1H-pyrazole-4-carboxylate
SMILESCCc1[nH]nc(-c2ccncc2)c1C(=O)OC
InChIInChI=1S/C12H13N3O2/c1-3-9-10(12(16)17-2)11(15-14-9)8-4-6-13-7-5-8/h4-7H,3H2,1-2H3,(H,14,15)
InChIKeyCTTGNGXETKBOBQ-UHFFFAOYSA-N
MW231.25 g/mol
LogP1.82
Rot. Bonds3

About methyl 5-ethyl-3-pyridin-4-yl-1H-pyrazole-4-carboxylate

methyl 5-ethyl-3-pyridin-4-yl-1H-pyrazole-4-carboxylate (PubChem CID 121212204) has the molecular formula C12H13N3O2 and a molecular weight of 231.25 g/mol. Its IUPAC name is methyl 5-ethyl-3-pyridin-4-yl-1H-pyrazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-ethyl-3-pyridin-4-yl-1H-pyrazole-4-carboxylate
PubChem CID121212204
Molecular FormulaC12H13N3O2
Molecular Weight231.25 g/mol
Exact Mass231.10
IUPAC Namemethyl 5-ethyl-3-pyridin-4-yl-1H-pyrazole-4-carboxylate
SMILESCCc1[nH]nc(-c2ccncc2)c1C(=O)OC
InChIInChI=1S/C12H13N3O2/c1-3-9-10(12(16)17-2)11(15-14-9)8-4-6-13-7-5-8/h4-7H,3H2,1-2H3,(H,14,15)
InChIKeyCTTGNGXETKBOBQ-UHFFFAOYSA-N
XLogP1.82
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 5-ethyl-3-propan-2-yl-1H-pyrazole-4-carboxylate
CID 121212808
5-methyl-3-pyridin-4-yl-1H-pyrazole-4-carboxylic acid
CID 83532093
2-(5-ethyl-3-pyridin-4-yl-1H-pyrazol-4-yl)ethanamine
CID 121212244
methyl 3-pyridin-4-ylpyrazine-2-carboxylate
CID 163385858
3-(5-ethyl-3-pyridin-4-yl-1H-pyrazol-4-yl)propanenitrile
CID 121212239
4-(3,5-diethyl-1H-pyrazol-4-yl)pyridine
CID 102266456
methyl 6-pyridin-4-ylpyridine-2-carboxylate
CID 46317482
methyl 5-ethyl-3-[[(2S)-2-phenylpropyl]sulfamoyl]-1H-pyrazole-4-carboxylate
CID 92888514
5-[2-[2-(methylcarbamoyl)-4-pyridinyl]-2-oxoethyl]-3-pyridin-4-yl-1H-pyrazole-4-carboxylic acid
CID 160958722
methyl 5-methoxy-4-oxo-6-pyridin-4-yl-1H-pyridazine-3-carboxylate
CID 91016540
N-(5-ethyl-3-thiophen-3-yl-1H-pyrazol-4-yl)acetamide
CID 42656651
dichloroplatinum;bis(methyl pyridine-4-carboxylate)
CID 4684281

Frequently Asked Questions

What is the IUPAC name of methyl 5-ethyl-3-pyridin-4-yl-1H-pyrazole-4-carboxylate?
The IUPAC name of methyl 5-ethyl-3-pyridin-4-yl-1H-pyrazole-4-carboxylate (CID 121212204) is methyl 5-ethyl-3-pyridin-4-yl-1H-pyrazole-4-carboxylate.
What is the SMILES notation for methyl 5-ethyl-3-pyridin-4-yl-1H-pyrazole-4-carboxylate?
The canonical SMILES for methyl 5-ethyl-3-pyridin-4-yl-1H-pyrazole-4-carboxylate is CCc1[nH]nc(-c2ccncc2)c1C(=O)OC.
What is the InChIKey of methyl 5-ethyl-3-pyridin-4-yl-1H-pyrazole-4-carboxylate?
The InChIKey is CTTGNGXETKBOBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2/c1-3-9-10(12(16)17-2)11(15-14-9)8-4-6-13-7-5-8/h4-7H,3H2,1-2H3,(H,14,15).
What are the key properties of methyl 5-ethyl-3-pyridin-4-yl-1H-pyrazole-4-carboxylate?
methyl 5-ethyl-3-pyridin-4-yl-1H-pyrazole-4-carboxylate has a molecular weight of 231.25 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-ethyl-3-pyridin-4-yl-1H-pyrazole-4-carboxylate is sourced from PubChem (CID 121212204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).