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

C14H15N3O3 — CID 707687

IUPACethyl 1-acetyl-3-amino-5-phenylpyrazole-4-carboxylate
SMILESCCOC(=O)c1c(N)nn(C(C)=O)c1-c1ccccc1
InChIInChI=1S/C14H15N3O3/c1-3-20-14(19)11-12(10-7-5-4-6-8-10)17(9(2)18)16-13(11)15/h4-8H,3H2,1-2H3,(H2,15,16)
InChIKeyICUQRWHANPQITF-UHFFFAOYSA-N
MW273.29 g/mol
LogP1.97
Rot. Bonds3

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

ethyl 1-acetyl-3-amino-5-phenylpyrazole-4-carboxylate (PubChem CID 707687) has the molecular formula C14H15N3O3 and a molecular weight of 273.29 g/mol. Its IUPAC name is ethyl 1-acetyl-3-amino-5-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-acetyl-3-amino-5-phenylpyrazole-4-carboxylate
PubChem CID707687
Molecular FormulaC14H15N3O3
Molecular Weight273.29 g/mol
Exact Mass273.11
IUPAC Nameethyl 1-acetyl-3-amino-5-phenylpyrazole-4-carboxylate
SMILESCCOC(=O)c1c(N)nn(C(C)=O)c1-c1ccccc1
InChIInChI=1S/C14H15N3O3/c1-3-20-14(19)11-12(10-7-5-4-6-8-10)17(9(2)18)16-13(11)15/h4-8H,3H2,1-2H3,(H2,15,16)
InChIKeyICUQRWHANPQITF-UHFFFAOYSA-N
XLogP1.97
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-acetyl-3-amino-5-phenylpyrazole-4-carboxylate?
The IUPAC name of ethyl 1-acetyl-3-amino-5-phenylpyrazole-4-carboxylate (CID 707687) is ethyl 1-acetyl-3-amino-5-phenylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-acetyl-3-amino-5-phenylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-acetyl-3-amino-5-phenylpyrazole-4-carboxylate is CCOC(=O)c1c(N)nn(C(C)=O)c1-c1ccccc1.
What is the InChIKey of ethyl 1-acetyl-3-amino-5-phenylpyrazole-4-carboxylate?
The InChIKey is ICUQRWHANPQITF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3/c1-3-20-14(19)11-12(10-7-5-4-6-8-10)17(9(2)18)16-13(11)15/h4-8H,3H2,1-2H3,(H2,15,16).
What are the key properties of ethyl 1-acetyl-3-amino-5-phenylpyrazole-4-carboxylate?
ethyl 1-acetyl-3-amino-5-phenylpyrazole-4-carboxylate has a molecular weight of 273.29 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-acetyl-3-amino-5-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 707687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).