ethyl 3-(4-chlorophenyl)-1-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]pyrazole-5-carboxylate

C21H19ClFN3O3 — CID 142314497

IUPACethyl 3-(4-chlorophenyl)-1-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(Cl)cc2)nn1CC(=O)NCc1cccc(F)c1
InChIInChI=1S/C21H19ClFN3O3/c1-2-29-21(28)19-11-18(15-6-8-16(22)9-7-15)25-26(19)13-20(27)24-12-14-4-3-5-17(23)10-14/h3-11H,2,12-13H2,1H3,(H,24,27)
InChIKeyDMURHOFPENMMSF-UHFFFAOYSA-N
MW415.85 g/mol
LogP3.84
Rot. Bonds7

About ethyl 3-(4-chlorophenyl)-1-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]pyrazole-5-carboxylate

ethyl 3-(4-chlorophenyl)-1-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]pyrazole-5-carboxylate (PubChem CID 142314497) has the molecular formula C21H19ClFN3O3 and a molecular weight of 415.85 g/mol. Its IUPAC name is ethyl 3-(4-chlorophenyl)-1-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-chlorophenyl)-1-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]pyrazole-5-carboxylate
PubChem CID142314497
Molecular FormulaC21H19ClFN3O3
Molecular Weight415.85 g/mol
Exact Mass415.11
IUPAC Nameethyl 3-(4-chlorophenyl)-1-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(Cl)cc2)nn1CC(=O)NCc1cccc(F)c1
InChIInChI=1S/C21H19ClFN3O3/c1-2-29-21(28)19-11-18(15-6-8-16(22)9-7-15)25-26(19)13-20(27)24-12-14-4-3-5-17(23)10-14/h3-11H,2,12-13H2,1H3,(H,24,27)
InChIKeyDMURHOFPENMMSF-UHFFFAOYSA-N
XLogP3.84
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.85
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 3-(4-chlorophenyl)-1-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]pyrazole-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

2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]-N-[(3-fluorophenyl)methyl]acetamide
CID 51054627
ethyl 3-(4-chlorophenyl)-1-(3-oxo-2-phenylprop-2-enyl)pyrazole-5-carboxylate
CID 141236167
2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 7659841
2-(4-chlorophenyl)-N-[(3-fluorophenyl)methyl]acetamide
CID 47161047
2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 7659873
5-(4-chloro-3-fluorophenyl)-2-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]-N,N-dimethyl-1,2,4-triazole-3-carboxamide
CID 146308551
ethyl 1-[(2,4-dichlorophenyl)methyl]-3-(4-methylphenyl)pyrazole-5-carboxylate
CID 91872719
N-[(4-chlorophenyl)methyl]-2-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]acetamide
CID 22195761
N-[(3-chlorophenyl)methyl]-2-[5-(4-fluorophenyl)-2-oxo-1,3,4-oxadiazol-3-yl]acetamide
CID 9209879
ethyl 3-(4-fluorophenyl)-1-methylpyrazole-5-carboxylate
CID 26597179
N-[(4-chlorophenyl)methyl]-3-[2-(3-fluorophenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]propanamide
CID 20863172
2-[2-(4-chlorophenyl)-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl]-N-[(3-methylphenyl)methyl]acetamide
CID 20956227

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-chlorophenyl)-1-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]pyrazole-5-carboxylate?
The IUPAC name of ethyl 3-(4-chlorophenyl)-1-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]pyrazole-5-carboxylate (CID 142314497) is ethyl 3-(4-chlorophenyl)-1-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 3-(4-chlorophenyl)-1-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]pyrazole-5-carboxylate?
The canonical SMILES for ethyl 3-(4-chlorophenyl)-1-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]pyrazole-5-carboxylate is CCOC(=O)c1cc(-c2ccc(Cl)cc2)nn1CC(=O)NCc1cccc(F)c1.
What is the InChIKey of ethyl 3-(4-chlorophenyl)-1-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]pyrazole-5-carboxylate?
The InChIKey is DMURHOFPENMMSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClFN3O3/c1-2-29-21(28)19-11-18(15-6-8-16(22)9-7-15)25-26(19)13-20(27)24-12-14-4-3-5-17(23)10-14/h3-11H,2,12-13H2,1H3,(H,24,27).
What are the key properties of ethyl 3-(4-chlorophenyl)-1-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]pyrazole-5-carboxylate?
ethyl 3-(4-chlorophenyl)-1-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]pyrazole-5-carboxylate has a molecular weight of 415.85 g/mol, XLogP of 3.84, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-chlorophenyl)-1-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]pyrazole-5-carboxylate is sourced from PubChem (CID 142314497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).