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

C21H27FN4O4 — CID 135370771

IUPAC[2-[5-[(2,2-dimethylpropanoylamino)methyl]-2-fluorophenyl]-2-oxoethyl] 5-amino-1-ethyl-3-methylpyrazole-4-carboxylate
SMILESCCn1nc(C)c(C(=O)OCC(=O)c2cc(CNC(=O)C(C)(C)C)ccc2F)c1N
InChIInChI=1S/C21H27FN4O4/c1-6-26-18(23)17(12(2)25-26)19(28)30-11-16(27)14-9-13(7-8-15(14)22)10-24-20(29)21(3,4)5/h7-9H,6,10-11,23H2,1-5H3,(H,24,29)
InChIKeyCJTARRGDMRMCED-UHFFFAOYSA-N
MW418.47 g/mol
LogP2.63
Rot. Bonds7

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

[2-[5-[(2,2-dimethylpropanoylamino)methyl]-2-fluorophenyl]-2-oxoethyl] 5-amino-1-ethyl-3-methylpyrazole-4-carboxylate (PubChem CID 135370771) has the molecular formula C21H27FN4O4 and a molecular weight of 418.47 g/mol. Its IUPAC name is [2-[5-[(2,2-dimethylpropanoylamino)methyl]-2-fluorophenyl]-2-oxoethyl] 5-amino-1-ethyl-3-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[2-[5-[(2,2-dimethylpropanoylamino)methyl]-2-fluorophenyl]-2-oxoethyl] 5-amino-1-ethyl-3-methylpyrazole-4-carboxylate
PubChem CID135370771
Molecular FormulaC21H27FN4O4
Molecular Weight418.47 g/mol
Exact Mass418.20
IUPAC Name[2-[5-[(2,2-dimethylpropanoylamino)methyl]-2-fluorophenyl]-2-oxoethyl] 5-amino-1-ethyl-3-methylpyrazole-4-carboxylate
SMILESCCn1nc(C)c(C(=O)OCC(=O)c2cc(CNC(=O)C(C)(C)C)ccc2F)c1N
InChIInChI=1S/C21H27FN4O4/c1-6-26-18(23)17(12(2)25-26)19(28)30-11-16(27)14-9-13(7-8-15(14)22)10-24-20(29)21(3,4)5/h7-9H,6,10-11,23H2,1-5H3,(H,24,29)
InChIKeyCJTARRGDMRMCED-UHFFFAOYSA-N
XLogP2.63
TPSA116.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(2,4-Difluorophenyl)-2-oxoethyl] 5-amino-3-ethyl-1-propylpyrazole-4-carboxylate
CID 135370777
[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-(2,6-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
[2-(2,6-Difluorophenyl)-2-oxoethyl] 5-amino-1-benzyl-3-methylpyrazole-4-carboxylate
CID 135370968
[2-(2,6-Difluorophenyl)-2-oxoethyl] 5-amino-3-ethyl-1-(2-methylsulfonylethyl)pyrazole-4-carboxylate
CID 135370974
[2-(2,6-Difluorophenyl)-2-oxoethyl] 5-amino-1-cyclohexyl-3-methylpyrazole-4-carboxylate
CID 135371029
[2-[2-Fluoro-3-(trifluoromethyl)phenyl]-2-oxoethyl] 5-amino-3-ethyl-1-[2-(oxan-4-yl)ethyl]pyrazole-4-carboxylate
CID 135371057
[2-(2,6-Difluorophenyl)-2-oxoethyl] 5-amino-1-cyclopropyl-3-ethylpyrazole-4-carboxylate
CID 135371064
[2-(2,6-Difluorophenyl)-2-oxoethyl] 5-amino-1-ethyl-3-(2-methylpropyl)pyrazole-4-carboxylate
CID 135371102

Frequently Asked Questions

What is the IUPAC name of [2-[5-[(2,2-dimethylpropanoylamino)methyl]-2-fluorophenyl]-2-oxoethyl] 5-amino-1-ethyl-3-methylpyrazole-4-carboxylate?
The IUPAC name of [2-[5-[(2,2-dimethylpropanoylamino)methyl]-2-fluorophenyl]-2-oxoethyl] 5-amino-1-ethyl-3-methylpyrazole-4-carboxylate (CID 135370771) is [2-[5-[(2,2-dimethylpropanoylamino)methyl]-2-fluorophenyl]-2-oxoethyl] 5-amino-1-ethyl-3-methylpyrazole-4-carboxylate.
What is the SMILES notation for [2-[5-[(2,2-dimethylpropanoylamino)methyl]-2-fluorophenyl]-2-oxoethyl] 5-amino-1-ethyl-3-methylpyrazole-4-carboxylate?
The canonical SMILES for [2-[5-[(2,2-dimethylpropanoylamino)methyl]-2-fluorophenyl]-2-oxoethyl] 5-amino-1-ethyl-3-methylpyrazole-4-carboxylate is CCn1nc(C)c(C(=O)OCC(=O)c2cc(CNC(=O)C(C)(C)C)ccc2F)c1N.
What is the InChIKey of [2-[5-[(2,2-dimethylpropanoylamino)methyl]-2-fluorophenyl]-2-oxoethyl] 5-amino-1-ethyl-3-methylpyrazole-4-carboxylate?
The InChIKey is CJTARRGDMRMCED-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN4O4/c1-6-26-18(23)17(12(2)25-26)19(28)30-11-16(27)14-9-13(7-8-15(14)22)10-24-20(29)21(3,4)5/h7-9H,6,10-11,23H2,1-5H3,(H,24,29).
What are the key properties of [2-[5-[(2,2-dimethylpropanoylamino)methyl]-2-fluorophenyl]-2-oxoethyl] 5-amino-1-ethyl-3-methylpyrazole-4-carboxylate?
[2-[5-[(2,2-dimethylpropanoylamino)methyl]-2-fluorophenyl]-2-oxoethyl] 5-amino-1-ethyl-3-methylpyrazole-4-carboxylate has a molecular weight of 418.47 g/mol, XLogP of 2.63, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-[(2,2-dimethylpropanoylamino)methyl]-2-fluorophenyl]-2-oxoethyl] 5-amino-1-ethyl-3-methylpyrazole-4-carboxylate is sourced from PubChem (CID 135370771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).