methyl 5-(2-formylpyrrol-1-yl)-1-phenylpyrazole-4-carboxylate

C16H13N3O3 — CID 4201600

IUPACmethyl 5-(2-formylpyrrol-1-yl)-1-phenylpyrazole-4-carboxylate
SMILESCOC(=O)c1cnn(-c2ccccc2)c1-n1cccc1C=O
InChIInChI=1S/C16H13N3O3/c1-22-16(21)14-10-17-19(12-6-3-2-4-7-12)15(14)18-9-5-8-13(18)11-20/h2-11H,1H3
InChIKeyYATPYLLWQHHCIQ-UHFFFAOYSA-N
MW295.30 g/mol
LogP2.26
Rot. Bonds4

About methyl 5-(2-formylpyrrol-1-yl)-1-phenylpyrazole-4-carboxylate

methyl 5-(2-formylpyrrol-1-yl)-1-phenylpyrazole-4-carboxylate (PubChem CID 4201600) has the molecular formula C16H13N3O3 and a molecular weight of 295.30 g/mol. Its IUPAC name is methyl 5-(2-formylpyrrol-1-yl)-1-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-(2-formylpyrrol-1-yl)-1-phenylpyrazole-4-carboxylate
PubChem CID4201600
Molecular FormulaC16H13N3O3
Molecular Weight295.30 g/mol
Exact Mass295.10
IUPAC Namemethyl 5-(2-formylpyrrol-1-yl)-1-phenylpyrazole-4-carboxylate
SMILESCOC(=O)c1cnn(-c2ccccc2)c1-n1cccc1C=O
InChIInChI=1S/C16H13N3O3/c1-22-16(21)14-10-17-19(12-6-3-2-4-7-12)15(14)18-9-5-8-13(18)11-20/h2-11H,1H3
InChIKeyYATPYLLWQHHCIQ-UHFFFAOYSA-N
XLogP2.26
TPSA66.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 5-(2-formylpyrrol-1-yl)-1-phenylpyrazole-4-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 methyl 5-(2-formylpyrrol-1-yl)-1-phenylpyrazole-4-carboxylate?
The IUPAC name of methyl 5-(2-formylpyrrol-1-yl)-1-phenylpyrazole-4-carboxylate (CID 4201600) is methyl 5-(2-formylpyrrol-1-yl)-1-phenylpyrazole-4-carboxylate.
What is the SMILES notation for methyl 5-(2-formylpyrrol-1-yl)-1-phenylpyrazole-4-carboxylate?
The canonical SMILES for methyl 5-(2-formylpyrrol-1-yl)-1-phenylpyrazole-4-carboxylate is COC(=O)c1cnn(-c2ccccc2)c1-n1cccc1C=O.
What is the InChIKey of methyl 5-(2-formylpyrrol-1-yl)-1-phenylpyrazole-4-carboxylate?
The InChIKey is YATPYLLWQHHCIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O3/c1-22-16(21)14-10-17-19(12-6-3-2-4-7-12)15(14)18-9-5-8-13(18)11-20/h2-11H,1H3.
What are the key properties of methyl 5-(2-formylpyrrol-1-yl)-1-phenylpyrazole-4-carboxylate?
methyl 5-(2-formylpyrrol-1-yl)-1-phenylpyrazole-4-carboxylate has a molecular weight of 295.30 g/mol, XLogP of 2.26, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(2-formylpyrrol-1-yl)-1-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 4201600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).