[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 3-fluoro-4-methylbenzoate

C16H18FN3O3 — CID 18092403

IUPAC[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 3-fluoro-4-methylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)Nc2ccnn2C(C)C)cc1F
InChIInChI=1S/C16H18FN3O3/c1-10(2)20-14(6-7-18-20)19-15(21)9-23-16(22)12-5-4-11(3)13(17)8-12/h4-8,10H,9H2,1-3H3,(H,19,21)
InChIKeyCDBVJVFTMUSQLR-UHFFFAOYSA-N
MW319.34 g/mol
LogP2.71
Rot. Bonds5

About [2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 3-fluoro-4-methylbenzoate

[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 3-fluoro-4-methylbenzoate (PubChem CID 18092403) has the molecular formula C16H18FN3O3 and a molecular weight of 319.34 g/mol. Its IUPAC name is [2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 3-fluoro-4-methylbenzoate.

Molecular Properties

Compound Name[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 3-fluoro-4-methylbenzoate
PubChem CID18092403
Molecular FormulaC16H18FN3O3
Molecular Weight319.34 g/mol
Exact Mass319.13
IUPAC Name[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 3-fluoro-4-methylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)Nc2ccnn2C(C)C)cc1F
InChIInChI=1S/C16H18FN3O3/c1-10(2)20-14(6-7-18-20)19-15(21)9-23-16(22)12-5-4-11(3)13(17)8-12/h4-8,10H,9H2,1-3H3,(H,19,21)
InChIKeyCDBVJVFTMUSQLR-UHFFFAOYSA-N
XLogP2.71
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.34
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 3,4-difluorobenzoate
CID 18194519
[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 3-hydroxy-4-methylbenzoate
CID 16619928
[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 3-methyl-4-nitrobenzoate
CID 8630726
[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 16521443
[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 3-methoxy-4-(2-methylpropoxy)benzoate
CID 16503175
[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 4-nitrobenzoate
CID 7834994
[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 4-(acetamidomethyl)benzoate
CID 18195644
[2-(2,6-dimethylanilino)-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9386525
[2-(2-methylanilino)-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9386498
[2-(4-chloroanilino)-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9386578
N-(2-propan-2-ylpyrazol-3-yl)-2-(2,4,6-trimethylphenoxy)acetamide
CID 30181870
[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 5-bromofuran-2-carboxylate
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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 3-fluoro-4-methylbenzoate?
The IUPAC name of [2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 3-fluoro-4-methylbenzoate (CID 18092403) is [2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 3-fluoro-4-methylbenzoate.
What is the SMILES notation for [2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 3-fluoro-4-methylbenzoate?
The canonical SMILES for [2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 3-fluoro-4-methylbenzoate is Cc1ccc(C(=O)OCC(=O)Nc2ccnn2C(C)C)cc1F.
What is the InChIKey of [2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 3-fluoro-4-methylbenzoate?
The InChIKey is CDBVJVFTMUSQLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3O3/c1-10(2)20-14(6-7-18-20)19-15(21)9-23-16(22)12-5-4-11(3)13(17)8-12/h4-8,10H,9H2,1-3H3,(H,19,21).
What are the key properties of [2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 3-fluoro-4-methylbenzoate?
[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 3-fluoro-4-methylbenzoate has a molecular weight of 319.34 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 3-fluoro-4-methylbenzoate is sourced from PubChem (CID 18092403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).