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

C19H17N3O3 — CID 709309

IUPACethyl 3-amino-1-benzoyl-5-phenylpyrazole-4-carboxylate
SMILESCCOC(=O)c1c(N)nn(C(=O)c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C19H17N3O3/c1-2-25-19(24)15-16(13-9-5-3-6-10-13)22(21-17(15)20)18(23)14-11-7-4-8-12-14/h3-12H,2H2,1H3,(H2,20,21)
InChIKeyLYKRGJMCSVKXGT-UHFFFAOYSA-N
MW335.36 g/mol
LogP3.00
Rot. Bonds4

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

ethyl 3-amino-1-benzoyl-5-phenylpyrazole-4-carboxylate (PubChem CID 709309) has the molecular formula C19H17N3O3 and a molecular weight of 335.36 g/mol. Its IUPAC name is ethyl 3-amino-1-benzoyl-5-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-amino-1-benzoyl-5-phenylpyrazole-4-carboxylate
PubChem CID709309
Molecular FormulaC19H17N3O3
Molecular Weight335.36 g/mol
Exact Mass335.13
IUPAC Nameethyl 3-amino-1-benzoyl-5-phenylpyrazole-4-carboxylate
SMILESCCOC(=O)c1c(N)nn(C(=O)c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C19H17N3O3/c1-2-25-19(24)15-16(13-9-5-3-6-10-13)22(21-17(15)20)18(23)14-11-7-4-8-12-14/h3-12H,2H2,1H3,(H2,20,21)
InChIKeyLYKRGJMCSVKXGT-UHFFFAOYSA-N
XLogP3.00
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-1-benzoyl-5-phenylpyrazole-4-carboxylate?
The IUPAC name of ethyl 3-amino-1-benzoyl-5-phenylpyrazole-4-carboxylate (CID 709309) is ethyl 3-amino-1-benzoyl-5-phenylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 3-amino-1-benzoyl-5-phenylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 3-amino-1-benzoyl-5-phenylpyrazole-4-carboxylate is CCOC(=O)c1c(N)nn(C(=O)c2ccccc2)c1-c1ccccc1.
What is the InChIKey of ethyl 3-amino-1-benzoyl-5-phenylpyrazole-4-carboxylate?
The InChIKey is LYKRGJMCSVKXGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O3/c1-2-25-19(24)15-16(13-9-5-3-6-10-13)22(21-17(15)20)18(23)14-11-7-4-8-12-14/h3-12H,2H2,1H3,(H2,20,21).
What are the key properties of ethyl 3-amino-1-benzoyl-5-phenylpyrazole-4-carboxylate?
ethyl 3-amino-1-benzoyl-5-phenylpyrazole-4-carboxylate has a molecular weight of 335.36 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-1-benzoyl-5-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 709309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).