ethyl 4-oxo-1-[(4-pyrazol-1-ylphenyl)methyl]cinnoline-3-carboxylate

C21H18N4O3 — CID 68797180

IUPACethyl 4-oxo-1-[(4-pyrazol-1-ylphenyl)methyl]cinnoline-3-carboxylate
SMILESCCOC(=O)c1nn(Cc2ccc(-n3cccn3)cc2)c2ccccc2c1=O
InChIInChI=1S/C21H18N4O3/c1-2-28-21(27)19-20(26)17-6-3-4-7-18(17)25(23-19)14-15-8-10-16(11-9-15)24-13-5-12-22-24/h3-13H,2,14H2,1H3
InChIKeyPFVHLTNJFOSKRJ-UHFFFAOYSA-N
MW374.40 g/mol
LogP2.81
Rot. Bonds5

About ethyl 4-oxo-1-[(4-pyrazol-1-ylphenyl)methyl]cinnoline-3-carboxylate

ethyl 4-oxo-1-[(4-pyrazol-1-ylphenyl)methyl]cinnoline-3-carboxylate (PubChem CID 68797180) has the molecular formula C21H18N4O3 and a molecular weight of 374.40 g/mol. Its IUPAC name is ethyl 4-oxo-1-[(4-pyrazol-1-ylphenyl)methyl]cinnoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-oxo-1-[(4-pyrazol-1-ylphenyl)methyl]cinnoline-3-carboxylate
PubChem CID68797180
Molecular FormulaC21H18N4O3
Molecular Weight374.40 g/mol
Exact Mass374.14
IUPAC Nameethyl 4-oxo-1-[(4-pyrazol-1-ylphenyl)methyl]cinnoline-3-carboxylate
SMILESCCOC(=O)c1nn(Cc2ccc(-n3cccn3)cc2)c2ccccc2c1=O
InChIInChI=1S/C21H18N4O3/c1-2-28-21(27)19-20(26)17-6-3-4-7-18(17)25(23-19)14-15-8-10-16(11-9-15)24-13-5-12-22-24/h3-13H,2,14H2,1H3
InChIKeyPFVHLTNJFOSKRJ-UHFFFAOYSA-N
XLogP2.81
TPSA79.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 4-oxo-1-[(4-pyrazol-1-ylphenyl)methyl]cinnoline-3-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 4-oxo-1-[(4-pyrazol-1-ylphenyl)methyl]cinnoline-3-carboxylate?
The IUPAC name of ethyl 4-oxo-1-[(4-pyrazol-1-ylphenyl)methyl]cinnoline-3-carboxylate (CID 68797180) is ethyl 4-oxo-1-[(4-pyrazol-1-ylphenyl)methyl]cinnoline-3-carboxylate.
What is the SMILES notation for ethyl 4-oxo-1-[(4-pyrazol-1-ylphenyl)methyl]cinnoline-3-carboxylate?
The canonical SMILES for ethyl 4-oxo-1-[(4-pyrazol-1-ylphenyl)methyl]cinnoline-3-carboxylate is CCOC(=O)c1nn(Cc2ccc(-n3cccn3)cc2)c2ccccc2c1=O.
What is the InChIKey of ethyl 4-oxo-1-[(4-pyrazol-1-ylphenyl)methyl]cinnoline-3-carboxylate?
The InChIKey is PFVHLTNJFOSKRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O3/c1-2-28-21(27)19-20(26)17-6-3-4-7-18(17)25(23-19)14-15-8-10-16(11-9-15)24-13-5-12-22-24/h3-13H,2,14H2,1H3.
What are the key properties of ethyl 4-oxo-1-[(4-pyrazol-1-ylphenyl)methyl]cinnoline-3-carboxylate?
ethyl 4-oxo-1-[(4-pyrazol-1-ylphenyl)methyl]cinnoline-3-carboxylate has a molecular weight of 374.40 g/mol, XLogP of 2.81, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-oxo-1-[(4-pyrazol-1-ylphenyl)methyl]cinnoline-3-carboxylate is sourced from PubChem (CID 68797180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).