ethyl 1-(3-cyanophenyl)-3-ethylpyrazole-5-carboxylate

C15H15N3O2 — CID 86201443

IUPACethyl 1-(3-cyanophenyl)-3-ethylpyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(CC)nn1-c1cccc(C#N)c1
InChIInChI=1S/C15H15N3O2/c1-3-12-9-14(15(19)20-4-2)18(17-12)13-7-5-6-11(8-13)10-16/h5-9H,3-4H2,1-2H3
InChIKeyXPLCFURMGIVKMH-UHFFFAOYSA-N
MW269.30 g/mol
LogP2.48
Rot. Bonds4

About ethyl 1-(3-cyanophenyl)-3-ethylpyrazole-5-carboxylate

ethyl 1-(3-cyanophenyl)-3-ethylpyrazole-5-carboxylate (PubChem CID 86201443) has the molecular formula C15H15N3O2 and a molecular weight of 269.30 g/mol. Its IUPAC name is ethyl 1-(3-cyanophenyl)-3-ethylpyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3-cyanophenyl)-3-ethylpyrazole-5-carboxylate
PubChem CID86201443
Molecular FormulaC15H15N3O2
Molecular Weight269.30 g/mol
Exact Mass269.12
IUPAC Nameethyl 1-(3-cyanophenyl)-3-ethylpyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(CC)nn1-c1cccc(C#N)c1
InChIInChI=1S/C15H15N3O2/c1-3-12-9-14(15(19)20-4-2)18(17-12)13-7-5-6-11(8-13)10-16/h5-9H,3-4H2,1-2H3
InChIKeyXPLCFURMGIVKMH-UHFFFAOYSA-N
XLogP2.48
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-cyanophenyl)-5-methylpyrazole-3-carboxylic acid
CID 10846907
ethyl 1-(4-cyanophenyl)-5-methylpyrazole-3-carboxylate
CID 129139557
2-(3-cyanophenyl)-4,5-diethylpyrazole-3-carboxylic acid
CID 19361826
ethyl 5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxylate
CID 46743357
O-methyl 2-(3-cyanophenyl)-5-methylpyrazole-3-carbothioate
CID 87582409
ethyl 5-(3-cyanophenyl)-1-methyl-1,2,4-triazole-3-carboxylate
CID 55182921
ethyl 5-methyl-2-[3-(phenylmethoxymethyl)phenyl]pyrazole-3-carboxylate
CID 134396871
ethyl 5-(4-cyanophenyl)-1-pyridin-3-ylpyrazole-3-carboxylate
CID 23143774
ethane;3-(4-ethylimidazol-1-yl)benzonitrile
CID 168900537
ethyl 4-(3-cyanophenyl)benzoate
CID 71764677
[2-(3-cyanoanilino)-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate
CID 16503199
ethyl 5-amino-1-[(3-cyanophenyl)methyl]-2-methylimidazole-4-carboxylate
CID 62314775

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3-cyanophenyl)-3-ethylpyrazole-5-carboxylate?
The IUPAC name of ethyl 1-(3-cyanophenyl)-3-ethylpyrazole-5-carboxylate (CID 86201443) is ethyl 1-(3-cyanophenyl)-3-ethylpyrazole-5-carboxylate.
What is the SMILES notation for ethyl 1-(3-cyanophenyl)-3-ethylpyrazole-5-carboxylate?
The canonical SMILES for ethyl 1-(3-cyanophenyl)-3-ethylpyrazole-5-carboxylate is CCOC(=O)c1cc(CC)nn1-c1cccc(C#N)c1.
What is the InChIKey of ethyl 1-(3-cyanophenyl)-3-ethylpyrazole-5-carboxylate?
The InChIKey is XPLCFURMGIVKMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O2/c1-3-12-9-14(15(19)20-4-2)18(17-12)13-7-5-6-11(8-13)10-16/h5-9H,3-4H2,1-2H3.
What are the key properties of ethyl 1-(3-cyanophenyl)-3-ethylpyrazole-5-carboxylate?
ethyl 1-(3-cyanophenyl)-3-ethylpyrazole-5-carboxylate has a molecular weight of 269.30 g/mol, XLogP of 2.48, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3-cyanophenyl)-3-ethylpyrazole-5-carboxylate is sourced from PubChem (CID 86201443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).