ethyl 4-amino-5-cyano-1-phenylpyrazole-3-carboxylate

C13H12N4O2 — CID 893054

IUPACethyl 4-amino-5-cyano-1-phenylpyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2)c(C#N)c1N
InChIInChI=1S/C13H12N4O2/c1-2-19-13(18)12-11(15)10(8-14)17(16-12)9-6-4-3-5-7-9/h3-7H,2,15H2,1H3
InChIKeyHUBVPONBMKAAIC-UHFFFAOYSA-N
MW256.26 g/mol
LogP1.50
Rot. Bonds3

About ethyl 4-amino-5-cyano-1-phenylpyrazole-3-carboxylate

ethyl 4-amino-5-cyano-1-phenylpyrazole-3-carboxylate (PubChem CID 893054) has the molecular formula C13H12N4O2 and a molecular weight of 256.26 g/mol. Its IUPAC name is ethyl 4-amino-5-cyano-1-phenylpyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-5-cyano-1-phenylpyrazole-3-carboxylate
PubChem CID893054
Molecular FormulaC13H12N4O2
Molecular Weight256.26 g/mol
Exact Mass256.10
IUPAC Nameethyl 4-amino-5-cyano-1-phenylpyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2)c(C#N)c1N
InChIInChI=1S/C13H12N4O2/c1-2-19-13(18)12-11(15)10(8-14)17(16-12)9-6-4-3-5-7-9/h3-7H,2,15H2,1H3
InChIKeyHUBVPONBMKAAIC-UHFFFAOYSA-N
XLogP1.50
TPSA93.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-5-cyano-1-phenylpyrazole-3-carboxylate?
The IUPAC name of ethyl 4-amino-5-cyano-1-phenylpyrazole-3-carboxylate (CID 893054) is ethyl 4-amino-5-cyano-1-phenylpyrazole-3-carboxylate.
What is the SMILES notation for ethyl 4-amino-5-cyano-1-phenylpyrazole-3-carboxylate?
The canonical SMILES for ethyl 4-amino-5-cyano-1-phenylpyrazole-3-carboxylate is CCOC(=O)c1nn(-c2ccccc2)c(C#N)c1N.
What is the InChIKey of ethyl 4-amino-5-cyano-1-phenylpyrazole-3-carboxylate?
The InChIKey is HUBVPONBMKAAIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O2/c1-2-19-13(18)12-11(15)10(8-14)17(16-12)9-6-4-3-5-7-9/h3-7H,2,15H2,1H3.
What are the key properties of ethyl 4-amino-5-cyano-1-phenylpyrazole-3-carboxylate?
ethyl 4-amino-5-cyano-1-phenylpyrazole-3-carboxylate has a molecular weight of 256.26 g/mol, XLogP of 1.50, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-5-cyano-1-phenylpyrazole-3-carboxylate is sourced from PubChem (CID 893054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).