[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 4-(4-fluorophenyl)-4-oxobutanoate

C18H20FN3O4 — CID 7698746

IUPAC[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 4-(4-fluorophenyl)-4-oxobutanoate
SMILESCc1nn(C)c(C)c1NC(=O)COC(=O)CCC(=O)c1ccc(F)cc1
InChIInChI=1S/C18H20FN3O4/c1-11-18(12(2)22(3)21-11)20-16(24)10-26-17(25)9-8-15(23)13-4-6-14(19)7-5-13/h4-7H,8-10H2,1-3H3,(H,20,24)
InChIKeyHLEYIWIVAXPPNW-UHFFFAOYSA-N
MW361.37 g/mol
LogP2.32
Rot. Bonds7

About [2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 4-(4-fluorophenyl)-4-oxobutanoate

[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 4-(4-fluorophenyl)-4-oxobutanoate (PubChem CID 7698746) has the molecular formula C18H20FN3O4 and a molecular weight of 361.37 g/mol. Its IUPAC name is [2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 4-(4-fluorophenyl)-4-oxobutanoate.

Molecular Properties

Compound Name[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 4-(4-fluorophenyl)-4-oxobutanoate
PubChem CID7698746
Molecular FormulaC18H20FN3O4
Molecular Weight361.37 g/mol
Exact Mass361.14
IUPAC Name[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 4-(4-fluorophenyl)-4-oxobutanoate
SMILESCc1nn(C)c(C)c1NC(=O)COC(=O)CCC(=O)c1ccc(F)cc1
InChIInChI=1S/C18H20FN3O4/c1-11-18(12(2)22(3)21-11)20-16(24)10-26-17(25)9-8-15(23)13-4-6-14(19)7-5-13/h4-7H,8-10H2,1-3H3,(H,20,24)
InChIKeyHLEYIWIVAXPPNW-UHFFFAOYSA-N
XLogP2.32
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.37
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 4-(4-fluorophenyl)-4-oxobutanoate with MolForge

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Related Compounds

[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 2435644
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 7764446
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-oxo-4-phenylbutanoate
CID 24686135
[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 3-(2-methylphenoxy)propanoate
CID 7703650
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 7764238
4-oxo-4-phenyl-N-(1,3,5-trimethylpyrazol-4-yl)butanamide
CID 20969113
[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 2-phenylacetate
CID 7697898
methyl 4-[[2-[4-(4-fluorophenyl)-4-oxobutanoyl]oxyacetyl]amino]benzoate
CID 7764445
[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 2-(4-methoxyphenyl)acetate
CID 7699065
[2-(4-fluoroanilino)-2-oxoethyl] 4-(4-ethoxyphenyl)-4-oxobutanoate
CID 7133158
3-oxo-3-phenyl-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 110473196
[2-oxo-2-(2,4,5-trichloroanilino)ethyl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 35564457

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 4-(4-fluorophenyl)-4-oxobutanoate?
The IUPAC name of [2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 4-(4-fluorophenyl)-4-oxobutanoate (CID 7698746) is [2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 4-(4-fluorophenyl)-4-oxobutanoate.
What is the SMILES notation for [2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 4-(4-fluorophenyl)-4-oxobutanoate?
The canonical SMILES for [2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 4-(4-fluorophenyl)-4-oxobutanoate is Cc1nn(C)c(C)c1NC(=O)COC(=O)CCC(=O)c1ccc(F)cc1.
What is the InChIKey of [2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 4-(4-fluorophenyl)-4-oxobutanoate?
The InChIKey is HLEYIWIVAXPPNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3O4/c1-11-18(12(2)22(3)21-11)20-16(24)10-26-17(25)9-8-15(23)13-4-6-14(19)7-5-13/h4-7H,8-10H2,1-3H3,(H,20,24).
What are the key properties of [2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 4-(4-fluorophenyl)-4-oxobutanoate?
[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 4-(4-fluorophenyl)-4-oxobutanoate has a molecular weight of 361.37 g/mol, XLogP of 2.32, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 4-(4-fluorophenyl)-4-oxobutanoate is sourced from PubChem (CID 7698746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).