ethyl 4-formyl-1-phenylpyrazole-5-carboxylate

C13H12N2O3 — CID 112757155

IUPACethyl 4-formyl-1-phenylpyrazole-5-carboxylate
SMILESCCOC(=O)c1c(C=O)cnn1-c1ccccc1
InChIInChI=1S/C13H12N2O3/c1-2-18-13(17)12-10(9-16)8-14-15(12)11-6-4-3-5-7-11/h3-9H,2H2,1H3
InChIKeyRRGKUQWHSVRRSG-UHFFFAOYSA-N
MW244.25 g/mol
LogP1.86
Rot. Bonds4

About ethyl 4-formyl-1-phenylpyrazole-5-carboxylate

ethyl 4-formyl-1-phenylpyrazole-5-carboxylate (PubChem CID 112757155) has the molecular formula C13H12N2O3 and a molecular weight of 244.25 g/mol. Its IUPAC name is ethyl 4-formyl-1-phenylpyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-formyl-1-phenylpyrazole-5-carboxylate
PubChem CID112757155
Molecular FormulaC13H12N2O3
Molecular Weight244.25 g/mol
Exact Mass244.08
IUPAC Nameethyl 4-formyl-1-phenylpyrazole-5-carboxylate
SMILESCCOC(=O)c1c(C=O)cnn1-c1ccccc1
InChIInChI=1S/C13H12N2O3/c1-2-18-13(17)12-10(9-16)8-14-15(12)11-6-4-3-5-7-11/h3-9H,2H2,1H3
InChIKeyRRGKUQWHSVRRSG-UHFFFAOYSA-N
XLogP1.86
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 4-formyl-1-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

Related Compounds

ethyl 4-methyl-1-phenylpyrazole-5-carboxylate;4-methyl-1-phenylpyrazole-5-carboxylic acid
CID 161129346
ethyl 5-(3-oxopropyl)-1-phenylpyrazole-4-carboxylate
CID 71567359
ethyl 5-(2-methyl-4-oxobutan-2-yl)-1-phenylpyrazole-4-carboxylate
CID 71568268
5-methoxy-1-phenylpyrazole-4-carbaldehyde
CID 131583769
ethyl 5-methyl-1-phenylpyrazole-3-carboxylate
CID 10900438
diethyl 3,4-dihydroxy-1-phenylpyrrole-2,5-dicarboxylate
CID 2801528
CID 158970570
CID 158970570
ethyl 5-isothiocyanato-1-phenylpyrazole-4-carboxylate
CID 44818413
ethyl 2-[(5-methyl-1-phenylpyrazole-4-carbonyl)amino]benzoate
CID 38074348
ethyl 5-(butanoylamino)-1-phenylpyrazole-4-carboxylate
CID 5054602
ethyl (Z)-3-[(5-methyl-1-phenylpyrazol-4-yl)amino]but-2-enoate
CID 70394620
1,7-bis(5-methyl-1-phenylpyrazol-4-yl)hepta-1,6-diene-3,5-dione
CID 178184437

Frequently Asked Questions

What is the IUPAC name of ethyl 4-formyl-1-phenylpyrazole-5-carboxylate?
The IUPAC name of ethyl 4-formyl-1-phenylpyrazole-5-carboxylate (CID 112757155) is ethyl 4-formyl-1-phenylpyrazole-5-carboxylate.
What is the SMILES notation for ethyl 4-formyl-1-phenylpyrazole-5-carboxylate?
The canonical SMILES for ethyl 4-formyl-1-phenylpyrazole-5-carboxylate is CCOC(=O)c1c(C=O)cnn1-c1ccccc1.
What is the InChIKey of ethyl 4-formyl-1-phenylpyrazole-5-carboxylate?
The InChIKey is RRGKUQWHSVRRSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O3/c1-2-18-13(17)12-10(9-16)8-14-15(12)11-6-4-3-5-7-11/h3-9H,2H2,1H3.
What are the key properties of ethyl 4-formyl-1-phenylpyrazole-5-carboxylate?
ethyl 4-formyl-1-phenylpyrazole-5-carboxylate has a molecular weight of 244.25 g/mol, XLogP of 1.86, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-formyl-1-phenylpyrazole-5-carboxylate is sourced from PubChem (CID 112757155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).