ethyl 5-cyano-1H-pyrazole-4-carboxylate

C7H7N3O2 — CID 14268523

IUPACethyl 5-cyano-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn[nH]c1C#N
InChIInChI=1S/C7H7N3O2/c1-2-12-7(11)5-4-9-10-6(5)3-8/h4H,2H2,1H3,(H,9,10)
InChIKeyYIFOMNFBIJFEFH-UHFFFAOYSA-N
MW165.15 g/mol
LogP0.46
Rot. Bonds2

About ethyl 5-cyano-1H-pyrazole-4-carboxylate

ethyl 5-cyano-1H-pyrazole-4-carboxylate (PubChem CID 14268523) has the molecular formula C7H7N3O2 and a molecular weight of 165.15 g/mol. Its IUPAC name is ethyl 5-cyano-1H-pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-cyano-1H-pyrazole-4-carboxylate
PubChem CID14268523
Molecular FormulaC7H7N3O2
Molecular Weight165.15 g/mol
Exact Mass165.05
IUPAC Nameethyl 5-cyano-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn[nH]c1C#N
InChIInChI=1S/C7H7N3O2/c1-2-12-7(11)5-4-9-10-6(5)3-8/h4H,2H2,1H3,(H,9,10)
InChIKeyYIFOMNFBIJFEFH-UHFFFAOYSA-N
XLogP0.46
TPSA78.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.15
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 3-(Trifluoromethyl)pyrazole-4-carboxylate
CID 596095
ethyl 3-methyl-1H-pyrazole-4-carboxylate
CID 227598
5-methyl-1H-pyrazole-4-carboxylic acid
CID 557600
1H-Pyrazole-4-carboxylic acid, 5-cyano-1-(1,1-dimethylethyl)-, ethyl ester
CID 163677
ethyl 5-(difluoromethyl)-1H-pyrazole-4-carboxylate
CID 16726262
ethyl 4-cyano-1H-pyrazole-5-carboxylate
CID 1479416
ethyl 5-formyl-1H-pyrazole-4-carboxylate
CID 12240767
ethyl 5-(chloromethyl)-1H-pyrazole-4-carboxylate
CID 15066333
ethyl 5-(aminomethyl)-1H-pyrazole-4-carboxylate
CID 60109669
Methyl 4-cyano-1H-pyrazole-5-carboxylate
CID 13723782
methyl 1-amino-3-methyl-1H-pyrazole-4-carboxylate
CID 15152488
Methyl 1-amino-5-methyl-1H-pyrazole-4-carboxylate
CID 15152495

Frequently Asked Questions

What is the IUPAC name of ethyl 5-cyano-1H-pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-cyano-1H-pyrazole-4-carboxylate (CID 14268523) is ethyl 5-cyano-1H-pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-cyano-1H-pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-cyano-1H-pyrazole-4-carboxylate is CCOC(=O)c1cn[nH]c1C#N.
What is the InChIKey of ethyl 5-cyano-1H-pyrazole-4-carboxylate?
The InChIKey is YIFOMNFBIJFEFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N3O2/c1-2-12-7(11)5-4-9-10-6(5)3-8/h4H,2H2,1H3,(H,9,10).
What are the key properties of ethyl 5-cyano-1H-pyrazole-4-carboxylate?
ethyl 5-cyano-1H-pyrazole-4-carboxylate has a molecular weight of 165.15 g/mol, XLogP of 0.46, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-cyano-1H-pyrazole-4-carboxylate is sourced from PubChem (CID 14268523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).