[2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carboxylate

C20H16F3N3O3 — CID 135370866

IUPAC[2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carboxylate
SMILESCc1nn(Cc2ccc(F)cc2)c(N)c1C(=O)OCC(=O)c1c(F)cccc1F
InChIInChI=1S/C20H16F3N3O3/c1-11-17(19(24)26(25-11)9-12-5-7-13(21)8-6-12)20(28)29-10-16(27)18-14(22)3-2-4-15(18)23/h2-8H,9-10,24H2,1H3
InChIKeyBFOJWDJVCSSXRD-UHFFFAOYSA-N
MW403.36 g/mol
LogP3.28
Rot. Bonds6

About [2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carboxylate

[2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carboxylate (PubChem CID 135370866) has the molecular formula C20H16F3N3O3 and a molecular weight of 403.36 g/mol. Its IUPAC name is [2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carboxylate
PubChem CID135370866
Molecular FormulaC20H16F3N3O3
Molecular Weight403.36 g/mol
Exact Mass403.11
IUPAC Name[2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carboxylate
SMILESCc1nn(Cc2ccc(F)cc2)c(N)c1C(=O)OCC(=O)c1c(F)cccc1F
InChIInChI=1S/C20H16F3N3O3/c1-11-17(19(24)26(25-11)9-12-5-7-13(21)8-6-12)20(28)29-10-16(27)18-14(22)3-2-4-15(18)23/h2-8H,9-10,24H2,1H3
InChIKeyBFOJWDJVCSSXRD-UHFFFAOYSA-N
XLogP3.28
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.36
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-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
US10174037, Example 42
CID 124109025
ethyl 3-amino-1-benzoyl-5-phenyl-1H-pyrazole-4-carboxylate
CID 709309
2-[5-[(4-Fluorobenzoyl)amino]-3-methylpyrazol-1-yl]ethyl 4-fluorobenzoate
CID 2320426
Benzyl 1-[(4-fluorophenyl)methyl]-5-methyl-3-phenylpyrazole-4-carboxylate
CID 135064506
Ethyl 1-[(4-fluorophenyl)methyl]-5-pentyl-3-phenylpyrazole-4-carboxylate
CID 135065438
Benzyl 5-ethyl-1-[(4-fluorophenyl)methyl]-3-phenylpyrazole-4-carboxylate
CID 135065439
1H-Pyrazole-4-carboxylic acid, 3-amino-1-(2-fluorobenzoyl)-5-phenyl-, ethyl ester
CID 1504191
Methyl-2-{[1-(2,5-difluorophenyl)-3-methyl-1H-pyrazol-5-yl]amino}benzoate
CID 59286208
Methyl-2-{[1-(3-fluoro-2-methylphenyl)-3-methyl-1H-pyrazol-5-yl]amino}benzoate
CID 59286238
Methyl-2-{[1-(2-fluoro-6-methylphenyl)-3-methyl-1H-pyrazol-5-yl]amino}benzoate
CID 59286307
Methyl-2-{[1-(2,4-difluorophenyl)-3-methyl-1H-pyrazol-5-yl]amino}benzoate
CID 59286324

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carboxylate?
The IUPAC name of [2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carboxylate (CID 135370866) is [2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carboxylate.
What is the SMILES notation for [2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carboxylate?
The canonical SMILES for [2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carboxylate is Cc1nn(Cc2ccc(F)cc2)c(N)c1C(=O)OCC(=O)c1c(F)cccc1F.
What is the InChIKey of [2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carboxylate?
The InChIKey is BFOJWDJVCSSXRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N3O3/c1-11-17(19(24)26(25-11)9-12-5-7-13(21)8-6-12)20(28)29-10-16(27)18-14(22)3-2-4-15(18)23/h2-8H,9-10,24H2,1H3.
What are the key properties of [2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carboxylate?
[2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carboxylate has a molecular weight of 403.36 g/mol, XLogP of 3.28, 6 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-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carboxylate is sourced from PubChem (CID 135370866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).