[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 2,6-difluorobenzoate

C22H21F2N3O3 — CID 4855074

IUPAC[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 2,6-difluorobenzoate
SMILESCC(C)(C)c1cc(NC(=O)COC(=O)c2c(F)cccc2F)n(-c2ccccc2)n1
InChIInChI=1S/C22H21F2N3O3/c1-22(2,3)17-12-18(27(26-17)14-8-5-4-6-9-14)25-19(28)13-30-21(29)20-15(23)10-7-11-16(20)24/h4-12H,13H2,1-3H3,(H,25,28)
InChIKeyGRTAJENVUFIJSJ-UHFFFAOYSA-N
MW413.42 g/mol
LogP4.24
Rot. Bonds5

About [2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 2,6-difluorobenzoate

[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 2,6-difluorobenzoate (PubChem CID 4855074) has the molecular formula C22H21F2N3O3 and a molecular weight of 413.42 g/mol. Its IUPAC name is [2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 2,6-difluorobenzoate.

Molecular Properties

Compound Name[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 2,6-difluorobenzoate
PubChem CID4855074
Molecular FormulaC22H21F2N3O3
Molecular Weight413.42 g/mol
Exact Mass413.16
IUPAC Name[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 2,6-difluorobenzoate
SMILESCC(C)(C)c1cc(NC(=O)COC(=O)c2c(F)cccc2F)n(-c2ccccc2)n1
InChIInChI=1S/C22H21F2N3O3/c1-22(2,3)17-12-18(27(26-17)14-8-5-4-6-9-14)25-19(28)13-30-21(29)20-15(23)10-7-11-16(20)24/h4-12H,13H2,1-3H3,(H,25,28)
InChIKeyGRTAJENVUFIJSJ-UHFFFAOYSA-N
XLogP4.24
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.42
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3-tert-butyl-1-phenyl-1H-pyrazol-5-yl)amino]-2-oxoethyl 4-(1H-tetrazol-1-yl)benzoate
CID 16276659
[2-(2-Fluoroanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 4791006
[2-Oxo-2-[[2-phenyl-5-(2,4,5-trimethylphenyl)pyrazol-3-yl]amino]ethyl] 4-cyanobenzoate
CID 2531633
[2-[(3-Tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 4-cyanobenzoate
CID 4802531
[2-[(3-Tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 4-acetamidobenzoate
CID 4802711
[2-[(3-Tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 2-hydroxybenzoate
CID 4802738
[2-[(3-Tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 2-hydroxy-4-methylbenzoate
CID 24981893
[2-(2-Fluoro-4-methylanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 4791067
[2-[(5-Methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate
CID 16284195
[2-[(5-tert-butyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
CID 2082046
2-[5-[(4-Fluorobenzoyl)amino]-3-methylpyrazol-1-yl]ethyl 4-fluorobenzoate
CID 2320426
[2-Oxo-2-[[2-phenyl-5-(2,4,5-trimethylphenyl)pyrazol-3-yl]amino]ethyl] 4-(hydroxymethyl)benzoate
CID 3330944

Frequently Asked Questions

What is the IUPAC name of [2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 2,6-difluorobenzoate?
The IUPAC name of [2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 2,6-difluorobenzoate (CID 4855074) is [2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 2,6-difluorobenzoate.
What is the SMILES notation for [2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 2,6-difluorobenzoate?
The canonical SMILES for [2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 2,6-difluorobenzoate is CC(C)(C)c1cc(NC(=O)COC(=O)c2c(F)cccc2F)n(-c2ccccc2)n1.
What is the InChIKey of [2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 2,6-difluorobenzoate?
The InChIKey is GRTAJENVUFIJSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N3O3/c1-22(2,3)17-12-18(27(26-17)14-8-5-4-6-9-14)25-19(28)13-30-21(29)20-15(23)10-7-11-16(20)24/h4-12H,13H2,1-3H3,(H,25,28).
What are the key properties of [2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 2,6-difluorobenzoate?
[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 2,6-difluorobenzoate has a molecular weight of 413.42 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 2,6-difluorobenzoate is sourced from PubChem (CID 4855074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).