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

C19H15N3O4 — CID 12516796

IUPACethyl 3-benzoyl-1-nitroso-4-phenylpyrazole-5-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)c(C(=O)c2ccccc2)nn1N=O
InChIInChI=1S/C19H15N3O4/c1-2-26-19(24)17-15(13-9-5-3-6-10-13)16(20-22(17)21-25)18(23)14-11-7-4-8-12-14/h3-12H,2H2,1H3
InChIKeyAILSFEBBBVOCPX-UHFFFAOYSA-N
MW349.35 g/mol
LogP3.49
Rot. Bonds6

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

ethyl 3-benzoyl-1-nitroso-4-phenylpyrazole-5-carboxylate (PubChem CID 12516796) has the molecular formula C19H15N3O4 and a molecular weight of 349.35 g/mol. Its IUPAC name is ethyl 3-benzoyl-1-nitroso-4-phenylpyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-benzoyl-1-nitroso-4-phenylpyrazole-5-carboxylate
PubChem CID12516796
Molecular FormulaC19H15N3O4
Molecular Weight349.35 g/mol
Exact Mass349.11
IUPAC Nameethyl 3-benzoyl-1-nitroso-4-phenylpyrazole-5-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)c(C(=O)c2ccccc2)nn1N=O
InChIInChI=1S/C19H15N3O4/c1-2-26-19(24)17-15(13-9-5-3-6-10-13)16(20-22(17)21-25)18(23)14-11-7-4-8-12-14/h3-12H,2H2,1H3
InChIKeyAILSFEBBBVOCPX-UHFFFAOYSA-N
XLogP3.49
TPSA90.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.35
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-nitroso', 'substructure': 'N/A'}

Analyze ethyl 3-benzoyl-1-nitroso-4-phenylpyrazole-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 3-benzoyl-1-nitroso-4-phenylpyrazole-5-carboxylate?
The IUPAC name of ethyl 3-benzoyl-1-nitroso-4-phenylpyrazole-5-carboxylate (CID 12516796) is ethyl 3-benzoyl-1-nitroso-4-phenylpyrazole-5-carboxylate.
What is the SMILES notation for ethyl 3-benzoyl-1-nitroso-4-phenylpyrazole-5-carboxylate?
The canonical SMILES for ethyl 3-benzoyl-1-nitroso-4-phenylpyrazole-5-carboxylate is CCOC(=O)c1c(-c2ccccc2)c(C(=O)c2ccccc2)nn1N=O.
What is the InChIKey of ethyl 3-benzoyl-1-nitroso-4-phenylpyrazole-5-carboxylate?
The InChIKey is AILSFEBBBVOCPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O4/c1-2-26-19(24)17-15(13-9-5-3-6-10-13)16(20-22(17)21-25)18(23)14-11-7-4-8-12-14/h3-12H,2H2,1H3.
What are the key properties of ethyl 3-benzoyl-1-nitroso-4-phenylpyrazole-5-carboxylate?
ethyl 3-benzoyl-1-nitroso-4-phenylpyrazole-5-carboxylate has a molecular weight of 349.35 g/mol, XLogP of 3.49, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-benzoyl-1-nitroso-4-phenylpyrazole-5-carboxylate is sourced from PubChem (CID 12516796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).