methyl 5-(2,5-dimethylpyrrol-1-yl)-1-phenylpyrazole-4-carboxylate

C17H17N3O2 — CID 20887965

IUPACmethyl 5-(2,5-dimethylpyrrol-1-yl)-1-phenylpyrazole-4-carboxylate
SMILESCOC(=O)c1cnn(-c2ccccc2)c1-n1c(C)ccc1C
InChIInChI=1S/C17H17N3O2/c1-12-9-10-13(2)19(12)16-15(17(21)22-3)11-18-20(16)14-7-5-4-6-8-14/h4-11H,1-3H3
InChIKeyOLWREDCLMDEZRB-UHFFFAOYSA-N
MW295.34 g/mol
LogP3.07
Rot. Bonds3

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

methyl 5-(2,5-dimethylpyrrol-1-yl)-1-phenylpyrazole-4-carboxylate (PubChem CID 20887965) has the molecular formula C17H17N3O2 and a molecular weight of 295.34 g/mol. Its IUPAC name is methyl 5-(2,5-dimethylpyrrol-1-yl)-1-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-(2,5-dimethylpyrrol-1-yl)-1-phenylpyrazole-4-carboxylate
PubChem CID20887965
Molecular FormulaC17H17N3O2
Molecular Weight295.34 g/mol
Exact Mass295.13
IUPAC Namemethyl 5-(2,5-dimethylpyrrol-1-yl)-1-phenylpyrazole-4-carboxylate
SMILESCOC(=O)c1cnn(-c2ccccc2)c1-n1c(C)ccc1C
InChIInChI=1S/C17H17N3O2/c1-12-9-10-13(2)19(12)16-15(17(21)22-3)11-18-20(16)14-7-5-4-6-8-14/h4-11H,1-3H3
InChIKeyOLWREDCLMDEZRB-UHFFFAOYSA-N
XLogP3.07
TPSA49.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 5-(2,5-dimethylpyrrol-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-(2,5-dimethylpyrrol-1-yl)-1-phenylpyrazole-4-carboxylate?
The IUPAC name of methyl 5-(2,5-dimethylpyrrol-1-yl)-1-phenylpyrazole-4-carboxylate (CID 20887965) is methyl 5-(2,5-dimethylpyrrol-1-yl)-1-phenylpyrazole-4-carboxylate.
What is the SMILES notation for methyl 5-(2,5-dimethylpyrrol-1-yl)-1-phenylpyrazole-4-carboxylate?
The canonical SMILES for methyl 5-(2,5-dimethylpyrrol-1-yl)-1-phenylpyrazole-4-carboxylate is COC(=O)c1cnn(-c2ccccc2)c1-n1c(C)ccc1C.
What is the InChIKey of methyl 5-(2,5-dimethylpyrrol-1-yl)-1-phenylpyrazole-4-carboxylate?
The InChIKey is OLWREDCLMDEZRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2/c1-12-9-10-13(2)19(12)16-15(17(21)22-3)11-18-20(16)14-7-5-4-6-8-14/h4-11H,1-3H3.
What are the key properties of methyl 5-(2,5-dimethylpyrrol-1-yl)-1-phenylpyrazole-4-carboxylate?
methyl 5-(2,5-dimethylpyrrol-1-yl)-1-phenylpyrazole-4-carboxylate has a molecular weight of 295.34 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(2,5-dimethylpyrrol-1-yl)-1-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 20887965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).