ethyl 1-[(3-cyanophenyl)methyl]imidazo[2,1-e]pyrazole-7-carboxylate

C16H14N4O2 — CID 82589020

IUPACethyl 1-[(3-cyanophenyl)methyl]imidazo[2,1-e]pyrazole-7-carboxylate
SMILESCCOC(=O)c1cnn2ccn(Cc3cccc(C#N)c3)c12
InChIInChI=1S/C16H14N4O2/c1-2-22-16(21)14-10-18-20-7-6-19(15(14)20)11-13-5-3-4-12(8-13)9-17/h3-8,10H,2,11H2,1H3
InChIKeyUFZSOFDHVWJTQH-UHFFFAOYSA-N
MW294.31 g/mol
LogP2.23
Rot. Bonds4

About ethyl 1-[(3-cyanophenyl)methyl]imidazo[2,1-e]pyrazole-7-carboxylate

ethyl 1-[(3-cyanophenyl)methyl]imidazo[2,1-e]pyrazole-7-carboxylate (PubChem CID 82589020) has the molecular formula C16H14N4O2 and a molecular weight of 294.31 g/mol. Its IUPAC name is ethyl 1-[(3-cyanophenyl)methyl]imidazo[2,1-e]pyrazole-7-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(3-cyanophenyl)methyl]imidazo[2,1-e]pyrazole-7-carboxylate
PubChem CID82589020
Molecular FormulaC16H14N4O2
Molecular Weight294.31 g/mol
Exact Mass294.11
IUPAC Nameethyl 1-[(3-cyanophenyl)methyl]imidazo[2,1-e]pyrazole-7-carboxylate
SMILESCCOC(=O)c1cnn2ccn(Cc3cccc(C#N)c3)c12
InChIInChI=1S/C16H14N4O2/c1-2-22-16(21)14-10-18-20-7-6-19(15(14)20)11-13-5-3-4-12(8-13)9-17/h3-8,10H,2,11H2,1H3
InChIKeyUFZSOFDHVWJTQH-UHFFFAOYSA-N
XLogP2.23
TPSA72.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 5-amino-1-[(3-cyanophenyl)methyl]-2-methylimidazole-4-carboxylate
CID 62314775
ethyl 1-[3-(dimethylamino)propyl]imidazo[2,1-e]pyrazole-7-carboxylate
CID 82589008
ethyl 3-[(3-cyanophenyl)methyl]-6-methyl-4-oxofuro[2,3-d]pyrimidine-5-carboxylate
CID 8652407
ethyl 5-[(3-cyanobenzoyl)amino]-1-methylpyrazole-4-carboxylate
CID 108738870
ethyl 5-(hydroxymethyl)pyrazolo[1,5-a]pyridine-3-carboxylate
CID 71464261
ethyl 1-[(3-cyanophenyl)methyl]-4-hydroxyindole-2-carboxylate
CID 54202309
(3-cyanophenyl)methyl 2,5-dimethylbenzoate
CID 8534932
ethyl 1-[(3-cyanophenyl)methyl]-5-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate
CID 82585845
ethyl 5-[(3-cyanophenyl)methyl]-1H-1,2,4-triazole-3-carboxylate
CID 130299349
ethyl 2-(3-cyanophenyl)-3-[(3-cyanophenyl)methoxy]-5-methylimidazole-4-carboxylate
CID 162654274
ethyl (2R)-2-amino-3-(3-cyanophenyl)propanoate
CID 70081034
3-[(4-ethylpyrazol-1-yl)methyl]benzonitrile
CID 130219655

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(3-cyanophenyl)methyl]imidazo[2,1-e]pyrazole-7-carboxylate?
The IUPAC name of ethyl 1-[(3-cyanophenyl)methyl]imidazo[2,1-e]pyrazole-7-carboxylate (CID 82589020) is ethyl 1-[(3-cyanophenyl)methyl]imidazo[2,1-e]pyrazole-7-carboxylate.
What is the SMILES notation for ethyl 1-[(3-cyanophenyl)methyl]imidazo[2,1-e]pyrazole-7-carboxylate?
The canonical SMILES for ethyl 1-[(3-cyanophenyl)methyl]imidazo[2,1-e]pyrazole-7-carboxylate is CCOC(=O)c1cnn2ccn(Cc3cccc(C#N)c3)c12.
What is the InChIKey of ethyl 1-[(3-cyanophenyl)methyl]imidazo[2,1-e]pyrazole-7-carboxylate?
The InChIKey is UFZSOFDHVWJTQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O2/c1-2-22-16(21)14-10-18-20-7-6-19(15(14)20)11-13-5-3-4-12(8-13)9-17/h3-8,10H,2,11H2,1H3.
What are the key properties of ethyl 1-[(3-cyanophenyl)methyl]imidazo[2,1-e]pyrazole-7-carboxylate?
ethyl 1-[(3-cyanophenyl)methyl]imidazo[2,1-e]pyrazole-7-carboxylate has a molecular weight of 294.31 g/mol, XLogP of 2.23, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(3-cyanophenyl)methyl]imidazo[2,1-e]pyrazole-7-carboxylate is sourced from PubChem (CID 82589020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).