ethyl 4-amino-3-phenyl-1H-pyrazole-5-carboxylate

C12H13N3O2 — CID 3053481

IUPACethyl 4-amino-3-phenyl-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)c1[nH]nc(-c2ccccc2)c1N
InChIInChI=1S/C12H13N3O2/c1-2-17-12(16)11-9(13)10(14-15-11)8-6-4-3-5-7-8/h3-7H,2,13H2,1H3,(H,14,15)
InChIKeyFQKQUJAPEZEESK-UHFFFAOYSA-N
MW231.25 g/mol
LogP1.84
Rot. Bonds3

About ethyl 4-amino-3-phenyl-1H-pyrazole-5-carboxylate

ethyl 4-amino-3-phenyl-1H-pyrazole-5-carboxylate (PubChem CID 3053481) has the molecular formula C12H13N3O2 and a molecular weight of 231.25 g/mol. Its IUPAC name is ethyl 4-amino-3-phenyl-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-3-phenyl-1H-pyrazole-5-carboxylate
PubChem CID3053481
Molecular FormulaC12H13N3O2
Molecular Weight231.25 g/mol
Exact Mass231.10
IUPAC Nameethyl 4-amino-3-phenyl-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)c1[nH]nc(-c2ccccc2)c1N
InChIInChI=1S/C12H13N3O2/c1-2-17-12(16)11-9(13)10(14-15-11)8-6-4-3-5-7-8/h3-7H,2,13H2,1H3,(H,14,15)
InChIKeyFQKQUJAPEZEESK-UHFFFAOYSA-N
XLogP1.84
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-3-phenyl-1H-pyrazole-5-carboxylate?
The IUPAC name of ethyl 4-amino-3-phenyl-1H-pyrazole-5-carboxylate (CID 3053481) is ethyl 4-amino-3-phenyl-1H-pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 4-amino-3-phenyl-1H-pyrazole-5-carboxylate?
The canonical SMILES for ethyl 4-amino-3-phenyl-1H-pyrazole-5-carboxylate is CCOC(=O)c1[nH]nc(-c2ccccc2)c1N.
What is the InChIKey of ethyl 4-amino-3-phenyl-1H-pyrazole-5-carboxylate?
The InChIKey is FQKQUJAPEZEESK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2/c1-2-17-12(16)11-9(13)10(14-15-11)8-6-4-3-5-7-8/h3-7H,2,13H2,1H3,(H,14,15).
What are the key properties of ethyl 4-amino-3-phenyl-1H-pyrazole-5-carboxylate?
ethyl 4-amino-3-phenyl-1H-pyrazole-5-carboxylate has a molecular weight of 231.25 g/mol, XLogP of 1.84, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-3-phenyl-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 3053481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).