ethyl 1-(2-cyanoethyl)pyrazole-4-carboxylate

C9H11N3O2 — CID 71756324

IUPACethyl 1-(2-cyanoethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(CCC#N)c1
InChIInChI=1S/C9H11N3O2/c1-2-14-9(13)8-6-11-12(7-8)5-3-4-10/h6-7H,2-3,5H2,1H3
InChIKeyIQBKPLDDGGVCFI-UHFFFAOYSA-N
MW193.21 g/mol
LogP0.97
Rot. Bonds4

About ethyl 1-(2-cyanoethyl)pyrazole-4-carboxylate

ethyl 1-(2-cyanoethyl)pyrazole-4-carboxylate (PubChem CID 71756324) has the molecular formula C9H11N3O2 and a molecular weight of 193.21 g/mol. Its IUPAC name is ethyl 1-(2-cyanoethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-cyanoethyl)pyrazole-4-carboxylate
PubChem CID71756324
Molecular FormulaC9H11N3O2
Molecular Weight193.21 g/mol
Exact Mass193.09
IUPAC Nameethyl 1-(2-cyanoethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(CCC#N)c1
InChIInChI=1S/C9H11N3O2/c1-2-14-9(13)8-6-11-12(7-8)5-3-4-10/h6-7H,2-3,5H2,1H3
InChIKeyIQBKPLDDGGVCFI-UHFFFAOYSA-N
XLogP0.97
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.21
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-acetylpyrazol-1-yl)propanenitrile
CID 122240670
ethyl 1-(3-methylbut-3-enyl)pyrazole-4-carboxylate
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ethyl 1-[3-(dimethylamino)propyl]pyrazole-4-carboxylate
CID 114525727
ethyl 1-(2-piperidin-1-ylethyl)pyrazole-4-carboxylate
CID 79003972
ethyl 1-(3-methoxy-3-methylbutyl)pyrazole-4-carboxylate
CID 103034259
ethyl 1-hept-6-enylpyrazole-4-carboxylate
CID 107007566
ethyl 1-[2-(4-aminophenoxy)ethyl]pyrazole-4-carboxylate
CID 81498880
ethyl 1-[(1-methyltriazol-4-yl)methyl]pyrazole-4-carboxylate
CID 107043996
ethyl 1-[(3,4,5-trifluorophenyl)methyl]pyrazole-4-carboxylate
CID 170757143
ethyl 1-[(2-cyano-5-fluorophenyl)methyl]pyrazole-4-carboxylate
CID 107905461
ethyl 1-[2-oxo-2-(propan-2-ylamino)ethyl]pyrazole-4-carboxylate
CID 79970426
3-(4-ethoxycarbonylpyrazol-1-yl)-2-hydroxy-2-methylpropanoic acid
CID 81499103

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-cyanoethyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-(2-cyanoethyl)pyrazole-4-carboxylate (CID 71756324) is ethyl 1-(2-cyanoethyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(2-cyanoethyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-(2-cyanoethyl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(CCC#N)c1.
What is the InChIKey of ethyl 1-(2-cyanoethyl)pyrazole-4-carboxylate?
The InChIKey is IQBKPLDDGGVCFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O2/c1-2-14-9(13)8-6-11-12(7-8)5-3-4-10/h6-7H,2-3,5H2,1H3.
What are the key properties of ethyl 1-(2-cyanoethyl)pyrazole-4-carboxylate?
ethyl 1-(2-cyanoethyl)pyrazole-4-carboxylate has a molecular weight of 193.21 g/mol, XLogP of 0.97, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-cyanoethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 71756324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).