[2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-1-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propyl]-3-ethylpyrazole-4-carboxylate

C23H30F2N4O4 — CID 135371711

IUPAC[2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-1-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propyl]-3-ethylpyrazole-4-carboxylate
SMILESCCc1nn(CCCN2C[C@@H](C)O[C@@H](C)C2)c(N)c1C(=O)OCC(=O)c1c(F)cccc1F
InChIInChI=1S/C23H30F2N4O4/c1-4-18-21(23(31)32-13-19(30)20-16(24)7-5-8-17(20)25)22(26)29(27-18)10-6-9-28-11-14(2)33-15(3)12-28/h5,7-8,14-15H,4,6,9-13,26H2,1-3H3/t14-,15+
InChIKeyRSJZNTOHSZRKML-GASCZTMLSA-N
MW464.51 g/mol
LogP2.84
Rot. Bonds9

About [2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-1-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propyl]-3-ethylpyrazole-4-carboxylate

[2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-1-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propyl]-3-ethylpyrazole-4-carboxylate (PubChem CID 135371711) has the molecular formula C23H30F2N4O4 and a molecular weight of 464.51 g/mol. Its IUPAC name is [2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-1-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propyl]-3-ethylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-1-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propyl]-3-ethylpyrazole-4-carboxylate
PubChem CID135371711
Molecular FormulaC23H30F2N4O4
Molecular Weight464.51 g/mol
Exact Mass464.22
IUPAC Name[2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-1-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propyl]-3-ethylpyrazole-4-carboxylate
SMILESCCc1nn(CCCN2C[C@@H](C)O[C@@H](C)C2)c(N)c1C(=O)OCC(=O)c1c(F)cccc1F
InChIInChI=1S/C23H30F2N4O4/c1-4-18-21(23(31)32-13-19(30)20-16(24)7-5-8-17(20)25)22(26)29(27-18)10-6-9-28-11-14(2)33-15(3)12-28/h5,7-8,14-15H,4,6,9-13,26H2,1-3H3/t14-,15+
InChIKeyRSJZNTOHSZRKML-GASCZTMLSA-N
XLogP2.84
TPSA99.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.51
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-1-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propyl]-3-ethylpyrazole-4-carboxylate with MolForge

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Related Compounds

benzyl 4-(5-amino-4-carbamoyl-3-(trifluoromethyl)-1H-pyrazol-1-yl)piperidine-1-carboxylate
CID 59843238
[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
[2-(2,6-Difluorophenyl)-2-oxoethyl] 5-amino-1-benzyl-3-methylpyrazole-4-carboxylate
CID 135370968

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-1-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propyl]-3-ethylpyrazole-4-carboxylate?
The IUPAC name of [2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-1-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propyl]-3-ethylpyrazole-4-carboxylate (CID 135371711) is [2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-1-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propyl]-3-ethylpyrazole-4-carboxylate.
What is the SMILES notation for [2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-1-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propyl]-3-ethylpyrazole-4-carboxylate?
The canonical SMILES for [2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-1-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propyl]-3-ethylpyrazole-4-carboxylate is CCc1nn(CCCN2C[C@@H](C)O[C@@H](C)C2)c(N)c1C(=O)OCC(=O)c1c(F)cccc1F.
What is the InChIKey of [2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-1-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propyl]-3-ethylpyrazole-4-carboxylate?
The InChIKey is RSJZNTOHSZRKML-GASCZTMLSA-N. The full InChI is InChI=1S/C23H30F2N4O4/c1-4-18-21(23(31)32-13-19(30)20-16(24)7-5-8-17(20)25)22(26)29(27-18)10-6-9-28-11-14(2)33-15(3)12-28/h5,7-8,14-15H,4,6,9-13,26H2,1-3H3/t14-,15+.
What are the key properties of [2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-1-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propyl]-3-ethylpyrazole-4-carboxylate?
[2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-1-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propyl]-3-ethylpyrazole-4-carboxylate has a molecular weight of 464.51 g/mol, XLogP of 2.84, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-1-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propyl]-3-ethylpyrazole-4-carboxylate is sourced from PubChem (CID 135371711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).