[2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-1-ethyl-3-(2-methylpropyl)pyrazole-4-carboxylate

C18H21F2N3O3 — CID 135371102

IUPAC[2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-1-ethyl-3-(2-methylpropyl)pyrazole-4-carboxylate
SMILESCCn1nc(CC(C)C)c(C(=O)OCC(=O)c2c(F)cccc2F)c1N
InChIInChI=1S/C18H21F2N3O3/c1-4-23-17(21)16(13(22-23)8-10(2)3)18(25)26-9-14(24)15-11(19)6-5-7-12(15)20/h5-7,10H,4,8-9,21H2,1-3H3
InChIKeyGRPIVYFYSVDEGF-UHFFFAOYSA-N
MW365.38 g/mol
LogP3.00
Rot. Bonds7

About [2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-1-ethyl-3-(2-methylpropyl)pyrazole-4-carboxylate

[2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-1-ethyl-3-(2-methylpropyl)pyrazole-4-carboxylate (PubChem CID 135371102) has the molecular formula C18H21F2N3O3 and a molecular weight of 365.38 g/mol. Its IUPAC name is [2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-1-ethyl-3-(2-methylpropyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Name[2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-1-ethyl-3-(2-methylpropyl)pyrazole-4-carboxylate
PubChem CID135371102
Molecular FormulaC18H21F2N3O3
Molecular Weight365.38 g/mol
Exact Mass365.16
IUPAC Name[2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-1-ethyl-3-(2-methylpropyl)pyrazole-4-carboxylate
SMILESCCn1nc(CC(C)C)c(C(=O)OCC(=O)c2c(F)cccc2F)c1N
InChIInChI=1S/C18H21F2N3O3/c1-4-23-17(21)16(13(22-23)8-10(2)3)18(25)26-9-14(24)15-11(19)6-5-7-12(15)20/h5-7,10H,4,8-9,21H2,1-3H3
InChIKeyGRPIVYFYSVDEGF-UHFFFAOYSA-N
XLogP3.00
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.38
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-1-ethyl-3-(2-methylpropyl)pyrazole-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

Related Compounds

ethyl 5-amino-1-benzyl-3-methyl-1H-pyrazole-4-carboxylate
CID 692341
Ethyl 5-[1-(4-fluorophenyl)ethylamino]-3-methyl-1-propan-2-ylpyrazole-4-carboxylate
CID 129141289
[2-[5-[(2,2-Dimethylpropanoylamino)methyl]-2-fluorophenyl]-2-oxoethyl] 5-amino-1-ethyl-3-methylpyrazole-4-carboxylate
CID 135370771
[2-(2,4-Difluorophenyl)-2-oxoethyl] 5-amino-3-ethyl-1-propylpyrazole-4-carboxylate
CID 135370777
[2-(2-Fluoro-4-methoxyphenyl)-2-oxoethyl] 5-amino-1-cyclopropyl-3-methylpyrazole-4-carboxylate
CID 135370786
[2-(2,6-Difluorophenyl)-2-oxoethyl] 5-amino-3-methyl-1-(2-morpholin-4-ylethyl)pyrazole-4-carboxylate
CID 135370788
[2-(2,6-Difluorophenyl)-2-oxoethyl] 5-amino-1-(2-methylpropyl)-3-(trifluoromethyl)pyrazole-4-carboxylate
CID 135370810
[2-(2,6-Difluorophenyl)-2-oxoethyl] 5-amino-1-(2-methoxyethyl)-3-methylpyrazole-4-carboxylate
CID 135370821
[2-(2-Chlorophenyl)-2-oxoethyl] 5-amino-1-[2-(4,4-difluoropiperidin-1-yl)ethyl]-3-ethylpyrazole-4-carboxylate
CID 135370851
[2-(2-Chlorophenyl)-2-oxoethyl] 5-amino-1-[2-(dimethylamino)ethyl]-3-(trifluoromethyl)pyrazole-4-carboxylate
CID 135370864
[2-(2,6-Difluorophenyl)-2-oxoethyl] 5-amino-3-(methoxymethyl)-1-methylpyrazole-4-carboxylate
CID 135370865
[2-(2,6-Difluorophenyl)-2-oxoethyl] 5-amino-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carboxylate
CID 135370866

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-1-ethyl-3-(2-methylpropyl)pyrazole-4-carboxylate?
The IUPAC name of [2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-1-ethyl-3-(2-methylpropyl)pyrazole-4-carboxylate (CID 135371102) is [2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-1-ethyl-3-(2-methylpropyl)pyrazole-4-carboxylate.
What is the SMILES notation for [2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-1-ethyl-3-(2-methylpropyl)pyrazole-4-carboxylate?
The canonical SMILES for [2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-1-ethyl-3-(2-methylpropyl)pyrazole-4-carboxylate is CCn1nc(CC(C)C)c(C(=O)OCC(=O)c2c(F)cccc2F)c1N.
What is the InChIKey of [2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-1-ethyl-3-(2-methylpropyl)pyrazole-4-carboxylate?
The InChIKey is GRPIVYFYSVDEGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F2N3O3/c1-4-23-17(21)16(13(22-23)8-10(2)3)18(25)26-9-14(24)15-11(19)6-5-7-12(15)20/h5-7,10H,4,8-9,21H2,1-3H3.
What are the key properties of [2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-1-ethyl-3-(2-methylpropyl)pyrazole-4-carboxylate?
[2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-1-ethyl-3-(2-methylpropyl)pyrazole-4-carboxylate has a molecular weight of 365.38 g/mol, XLogP of 3.00, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-1-ethyl-3-(2-methylpropyl)pyrazole-4-carboxylate is sourced from PubChem (CID 135371102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).