[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 2,4-difluorobenzoate

C22H21F2N3O3 — CID 4853413

IUPAC[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 2,4-difluorobenzoate
SMILESCC(C)(C)c1cc(NC(=O)COC(=O)c2ccc(F)cc2F)n(-c2ccccc2)n1
InChIInChI=1S/C22H21F2N3O3/c1-22(2,3)18-12-19(27(26-18)15-7-5-4-6-8-15)25-20(28)13-30-21(29)16-10-9-14(23)11-17(16)24/h4-12H,13H2,1-3H3,(H,25,28)
InChIKeyOCPPYDGWJDRRLY-UHFFFAOYSA-N
MW413.42 g/mol
LogP4.24
Rot. Bonds5

About [2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 2,4-difluorobenzoate

[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 2,4-difluorobenzoate (PubChem CID 4853413) 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] 2,4-difluorobenzoate.

Molecular Properties

Compound Name[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 2,4-difluorobenzoate
PubChem CID4853413
Molecular FormulaC22H21F2N3O3
Molecular Weight413.42 g/mol
Exact Mass413.16
IUPAC Name[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 2,4-difluorobenzoate
SMILESCC(C)(C)c1cc(NC(=O)COC(=O)c2ccc(F)cc2F)n(-c2ccccc2)n1
InChIInChI=1S/C22H21F2N3O3/c1-22(2,3)18-12-19(27(26-18)15-7-5-4-6-8-15)25-20(28)13-30-21(29)16-10-9-14(23)11-17(16)24/h4-12H,13H2,1-3H3,(H,25,28)
InChIKeyOCPPYDGWJDRRLY-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

Analyze [2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 2,4-difluorobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-Chlorobenzoyl)amino]-3-methylpyrazol-1-yl]ethyl 4-chlorobenzoate
CID 2316223
2-[5-[(4-Fluorobenzoyl)amino]-3-methylpyrazol-1-yl]ethyl 4-fluorobenzoate
CID 2320426

Frequently Asked Questions

What is the IUPAC name of [2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 2,4-difluorobenzoate?
The IUPAC name of [2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 2,4-difluorobenzoate (CID 4853413) is [2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 2,4-difluorobenzoate.
What is the SMILES notation for [2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 2,4-difluorobenzoate?
The canonical SMILES for [2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 2,4-difluorobenzoate is CC(C)(C)c1cc(NC(=O)COC(=O)c2ccc(F)cc2F)n(-c2ccccc2)n1.
What is the InChIKey of [2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 2,4-difluorobenzoate?
The InChIKey is OCPPYDGWJDRRLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N3O3/c1-22(2,3)18-12-19(27(26-18)15-7-5-4-6-8-15)25-20(28)13-30-21(29)16-10-9-14(23)11-17(16)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] 2,4-difluorobenzoate?
[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 2,4-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] 2,4-difluorobenzoate is sourced from PubChem (CID 4853413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).