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

C12H13N3O2 — CID 868536

IUPACethyl 3-amino-5-phenyl-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1c(N)n[nH]c1-c1ccccc1
InChIInChI=1S/C12H13N3O2/c1-2-17-12(16)9-10(14-15-11(9)13)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H3,13,14,15)
InChIKeyJRUYBHHBBGZBGS-UHFFFAOYSA-N
MW231.25 g/mol
LogP1.84
Rot. Bonds3

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

ethyl 3-amino-5-phenyl-1H-pyrazole-4-carboxylate (PubChem CID 868536) has the molecular formula C12H13N3O2 and a molecular weight of 231.25 g/mol. Its IUPAC name is ethyl 3-amino-5-phenyl-1H-pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-amino-5-phenyl-1H-pyrazole-4-carboxylate
PubChem CID868536
Molecular FormulaC12H13N3O2
Molecular Weight231.25 g/mol
Exact Mass231.10
IUPAC Nameethyl 3-amino-5-phenyl-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1c(N)n[nH]c1-c1ccccc1
InChIInChI=1S/C12H13N3O2/c1-2-17-12(16)9-10(14-15-11(9)13)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H3,13,14,15)
InChIKeyJRUYBHHBBGZBGS-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 3-amino-5-phenyl-1H-pyrazole-4-carboxylate?
The IUPAC name of ethyl 3-amino-5-phenyl-1H-pyrazole-4-carboxylate (CID 868536) is ethyl 3-amino-5-phenyl-1H-pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 3-amino-5-phenyl-1H-pyrazole-4-carboxylate?
The canonical SMILES for ethyl 3-amino-5-phenyl-1H-pyrazole-4-carboxylate is CCOC(=O)c1c(N)n[nH]c1-c1ccccc1.
What is the InChIKey of ethyl 3-amino-5-phenyl-1H-pyrazole-4-carboxylate?
The InChIKey is JRUYBHHBBGZBGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2/c1-2-17-12(16)9-10(14-15-11(9)13)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H3,13,14,15).
What are the key properties of ethyl 3-amino-5-phenyl-1H-pyrazole-4-carboxylate?
ethyl 3-amino-5-phenyl-1H-pyrazole-4-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 3-amino-5-phenyl-1H-pyrazole-4-carboxylate is sourced from PubChem (CID 868536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).