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

C15H16FN3O3 — CID 7698538

IUPAC[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 3-fluorobenzoate
SMILESCc1nn(C)c(C)c1NC(=O)COC(=O)c1cccc(F)c1
InChIInChI=1S/C15H16FN3O3/c1-9-14(10(2)19(3)18-9)17-13(20)8-22-15(21)11-5-4-6-12(16)7-11/h4-7H,8H2,1-3H3,(H,17,20)
InChIKeyVWSNXLOSZKEQOM-UHFFFAOYSA-N
MW305.31 g/mol
LogP1.97
Rot. Bonds4

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

[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 3-fluorobenzoate (PubChem CID 7698538) has the molecular formula C15H16FN3O3 and a molecular weight of 305.31 g/mol. Its IUPAC name is [2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 3-fluorobenzoate.

Molecular Properties

Compound Name[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 3-fluorobenzoate
PubChem CID7698538
Molecular FormulaC15H16FN3O3
Molecular Weight305.31 g/mol
Exact Mass305.12
IUPAC Name[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 3-fluorobenzoate
SMILESCc1nn(C)c(C)c1NC(=O)COC(=O)c1cccc(F)c1
InChIInChI=1S/C15H16FN3O3/c1-9-14(10(2)19(3)18-9)17-13(20)8-22-15(21)11-5-4-6-12(16)7-11/h4-7H,8H2,1-3H3,(H,17,20)
InChIKeyVWSNXLOSZKEQOM-UHFFFAOYSA-N
XLogP1.97
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.31
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

[2-(2-Fluoroanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 4791006
[2-[(3,5-Dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-acetamidobenzoate
CID 8821117
Methyl 4-(2-(3,5-dimethyl-1H-pyrazol-1-yl)acetamido)benzoate
CID 856356
[2-(2-Fluoro-4-methylanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 4791067
ethyl 3-[(3-fluoro-4-methylanilino)carbonyl]-1-methyl-1H-pyrazole-5-carboxylate
CID 843011
2-(3,5-dimethyl-1H-pyrazol-1-yl)cyclohexyl 2-fluorobenzoate
CID 3832966
[2-[(4-Fluorophenyl)methylamino]-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 2125747
[2-(Ethylamino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 2080785
[2-[(3,5-Dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] benzoate
CID 2662274
2-Benzamidoethyl 2-ethyl-5-methylpyrazole-3-carboxylate
CID 72115051
2-[3,5-dimethyl-4-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]pyrazol-1-yl]acetic acid
CID 52379859
propyl 4-({[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetyl}amino)benzoate
CID 17026787

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 3-fluorobenzoate?
The IUPAC name of [2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 3-fluorobenzoate (CID 7698538) is [2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 3-fluorobenzoate.
What is the SMILES notation for [2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 3-fluorobenzoate?
The canonical SMILES for [2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 3-fluorobenzoate is Cc1nn(C)c(C)c1NC(=O)COC(=O)c1cccc(F)c1.
What is the InChIKey of [2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 3-fluorobenzoate?
The InChIKey is VWSNXLOSZKEQOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN3O3/c1-9-14(10(2)19(3)18-9)17-13(20)8-22-15(21)11-5-4-6-12(16)7-11/h4-7H,8H2,1-3H3,(H,17,20).
What are the key properties of [2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 3-fluorobenzoate?
[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 3-fluorobenzoate has a molecular weight of 305.31 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 3-fluorobenzoate is sourced from PubChem (CID 7698538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).