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

C20H17F2N3O3 — CID 135370968

IUPAC[2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-1-benzyl-3-methylpyrazole-4-carboxylate
SMILESCc1nn(Cc2ccccc2)c(N)c1C(=O)OCC(=O)c1c(F)cccc1F
InChIInChI=1S/C20H17F2N3O3/c1-12-17(19(23)25(24-12)10-13-6-3-2-4-7-13)20(27)28-11-16(26)18-14(21)8-5-9-15(18)22/h2-9H,10-11,23H2,1H3
InChIKeyUMVZPPKDKYJHFA-UHFFFAOYSA-N
MW385.37 g/mol
LogP3.14
Rot. Bonds6

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

[2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-1-benzyl-3-methylpyrazole-4-carboxylate (PubChem CID 135370968) has the molecular formula C20H17F2N3O3 and a molecular weight of 385.37 g/mol. Its IUPAC name is [2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-1-benzyl-3-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-1-benzyl-3-methylpyrazole-4-carboxylate
PubChem CID135370968
Molecular FormulaC20H17F2N3O3
Molecular Weight385.37 g/mol
Exact Mass385.12
IUPAC Name[2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-1-benzyl-3-methylpyrazole-4-carboxylate
SMILESCc1nn(Cc2ccccc2)c(N)c1C(=O)OCC(=O)c1c(F)cccc1F
InChIInChI=1S/C20H17F2N3O3/c1-12-17(19(23)25(24-12)10-13-6-3-2-4-7-13)20(27)28-11-16(26)18-14(21)8-5-9-15(18)22/h2-9H,10-11,23H2,1H3
InChIKeyUMVZPPKDKYJHFA-UHFFFAOYSA-N
XLogP3.14
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.37
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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-benzyl-3-methylpyrazole-4-carboxylate?
The IUPAC name of [2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-1-benzyl-3-methylpyrazole-4-carboxylate (CID 135370968) is [2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-1-benzyl-3-methylpyrazole-4-carboxylate.
What is the SMILES notation for [2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-1-benzyl-3-methylpyrazole-4-carboxylate?
The canonical SMILES for [2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-1-benzyl-3-methylpyrazole-4-carboxylate is Cc1nn(Cc2ccccc2)c(N)c1C(=O)OCC(=O)c1c(F)cccc1F.
What is the InChIKey of [2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-1-benzyl-3-methylpyrazole-4-carboxylate?
The InChIKey is UMVZPPKDKYJHFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2N3O3/c1-12-17(19(23)25(24-12)10-13-6-3-2-4-7-13)20(27)28-11-16(26)18-14(21)8-5-9-15(18)22/h2-9H,10-11,23H2,1H3.
What are the key properties of [2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-1-benzyl-3-methylpyrazole-4-carboxylate?
[2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-1-benzyl-3-methylpyrazole-4-carboxylate has a molecular weight of 385.37 g/mol, XLogP of 3.14, 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-benzyl-3-methylpyrazole-4-carboxylate is sourced from PubChem (CID 135370968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).