ethyl 1-[(4-fluorophenyl)methyl]-5-[(4-methylbenzoyl)amino]pyrazole-3-carboxylate

C21H20FN3O3 — CID 154637010

IUPACethyl 1-[(4-fluorophenyl)methyl]-5-[(4-methylbenzoyl)amino]pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(NC(=O)c2ccc(C)cc2)n(Cc2ccc(F)cc2)n1
InChIInChI=1S/C21H20FN3O3/c1-3-28-21(27)18-12-19(23-20(26)16-8-4-14(2)5-9-16)25(24-18)13-15-6-10-17(22)11-7-15/h4-12H,3,13H2,1-2H3,(H,23,26)
InChIKeyHEXGJSQXGFRRSA-UHFFFAOYSA-N
MW381.41 g/mol
LogP3.81
Rot. Bonds6

About ethyl 1-[(4-fluorophenyl)methyl]-5-[(4-methylbenzoyl)amino]pyrazole-3-carboxylate

ethyl 1-[(4-fluorophenyl)methyl]-5-[(4-methylbenzoyl)amino]pyrazole-3-carboxylate (PubChem CID 154637010) has the molecular formula C21H20FN3O3 and a molecular weight of 381.41 g/mol. Its IUPAC name is ethyl 1-[(4-fluorophenyl)methyl]-5-[(4-methylbenzoyl)amino]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(4-fluorophenyl)methyl]-5-[(4-methylbenzoyl)amino]pyrazole-3-carboxylate
PubChem CID154637010
Molecular FormulaC21H20FN3O3
Molecular Weight381.41 g/mol
Exact Mass381.15
IUPAC Nameethyl 1-[(4-fluorophenyl)methyl]-5-[(4-methylbenzoyl)amino]pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(NC(=O)c2ccc(C)cc2)n(Cc2ccc(F)cc2)n1
InChIInChI=1S/C21H20FN3O3/c1-3-28-21(27)18-12-19(23-20(26)16-8-4-14(2)5-9-16)25(24-18)13-15-6-10-17(22)11-7-15/h4-12H,3,13H2,1-2H3,(H,23,26)
InChIKeyHEXGJSQXGFRRSA-UHFFFAOYSA-N
XLogP3.81
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 1-[(4-fluorophenyl)methyl]-5-[(4-methylbenzoyl)amino]pyrazole-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 1-[(4-fluorophenyl)methyl]-5-[(4-methylbenzoyl)amino]pyrazole-3-carboxylate?
The IUPAC name of ethyl 1-[(4-fluorophenyl)methyl]-5-[(4-methylbenzoyl)amino]pyrazole-3-carboxylate (CID 154637010) is ethyl 1-[(4-fluorophenyl)methyl]-5-[(4-methylbenzoyl)amino]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-[(4-fluorophenyl)methyl]-5-[(4-methylbenzoyl)amino]pyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-[(4-fluorophenyl)methyl]-5-[(4-methylbenzoyl)amino]pyrazole-3-carboxylate is CCOC(=O)c1cc(NC(=O)c2ccc(C)cc2)n(Cc2ccc(F)cc2)n1.
What is the InChIKey of ethyl 1-[(4-fluorophenyl)methyl]-5-[(4-methylbenzoyl)amino]pyrazole-3-carboxylate?
The InChIKey is HEXGJSQXGFRRSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O3/c1-3-28-21(27)18-12-19(23-20(26)16-8-4-14(2)5-9-16)25(24-18)13-15-6-10-17(22)11-7-15/h4-12H,3,13H2,1-2H3,(H,23,26).
What are the key properties of ethyl 1-[(4-fluorophenyl)methyl]-5-[(4-methylbenzoyl)amino]pyrazole-3-carboxylate?
ethyl 1-[(4-fluorophenyl)methyl]-5-[(4-methylbenzoyl)amino]pyrazole-3-carboxylate has a molecular weight of 381.41 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(4-fluorophenyl)methyl]-5-[(4-methylbenzoyl)amino]pyrazole-3-carboxylate is sourced from PubChem (CID 154637010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).