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

C7H7N3O2 — CID 1479416

IUPACethyl 4-cyano-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)c1[nH]ncc1C#N
InChIInChI=1S/C7H7N3O2/c1-2-12-7(11)6-5(3-8)4-9-10-6/h4H,2H2,1H3,(H,9,10)
InChIKeyCOJOZBXPRZQJLK-UHFFFAOYSA-N
MW165.15 g/mol
LogP0.46
Rot. Bonds2

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

ethyl 4-cyano-1H-pyrazole-5-carboxylate (PubChem CID 1479416) has the molecular formula C7H7N3O2 and a molecular weight of 165.15 g/mol. Its IUPAC name is ethyl 4-cyano-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-cyano-1H-pyrazole-5-carboxylate
PubChem CID1479416
Molecular FormulaC7H7N3O2
Molecular Weight165.15 g/mol
Exact Mass165.05
IUPAC Nameethyl 4-cyano-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)c1[nH]ncc1C#N
InChIInChI=1S/C7H7N3O2/c1-2-12-7(11)6-5(3-8)4-9-10-6/h4H,2H2,1H3,(H,9,10)
InChIKeyCOJOZBXPRZQJLK-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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Frequently Asked Questions

What is the IUPAC name of ethyl 4-cyano-1H-pyrazole-5-carboxylate?
The IUPAC name of ethyl 4-cyano-1H-pyrazole-5-carboxylate (CID 1479416) is ethyl 4-cyano-1H-pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 4-cyano-1H-pyrazole-5-carboxylate?
The canonical SMILES for ethyl 4-cyano-1H-pyrazole-5-carboxylate is CCOC(=O)c1[nH]ncc1C#N.
What is the InChIKey of ethyl 4-cyano-1H-pyrazole-5-carboxylate?
The InChIKey is COJOZBXPRZQJLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N3O2/c1-2-12-7(11)6-5(3-8)4-9-10-6/h4H,2H2,1H3,(H,9,10).
What are the key properties of ethyl 4-cyano-1H-pyrazole-5-carboxylate?
ethyl 4-cyano-1H-pyrazole-5-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 4-cyano-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 1479416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).