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

C22H22FN3O3 — CID 7478282

IUPAC[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 4-fluorobenzoate
SMILESCC(C)(C)c1cc(NC(=O)COC(=O)c2ccc(F)cc2)n(-c2ccccc2)n1
InChIInChI=1S/C22H22FN3O3/c1-22(2,3)18-13-19(26(25-18)17-7-5-4-6-8-17)24-20(27)14-29-21(28)15-9-11-16(23)12-10-15/h4-13H,14H2,1-3H3,(H,24,27)
InChIKeyHJCQHIHYBNJGCQ-UHFFFAOYSA-N
MW395.43 g/mol
LogP4.10
Rot. Bonds5

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

[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 4-fluorobenzoate (PubChem CID 7478282) has the molecular formula C22H22FN3O3 and a molecular weight of 395.43 g/mol. Its IUPAC name is [2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 4-fluorobenzoate.

Molecular Properties

Compound Name[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 4-fluorobenzoate
PubChem CID7478282
Molecular FormulaC22H22FN3O3
Molecular Weight395.43 g/mol
Exact Mass395.16
IUPAC Name[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 4-fluorobenzoate
SMILESCC(C)(C)c1cc(NC(=O)COC(=O)c2ccc(F)cc2)n(-c2ccccc2)n1
InChIInChI=1S/C22H22FN3O3/c1-22(2,3)18-13-19(26(25-18)17-7-5-4-6-8-17)24-20(27)14-29-21(28)15-9-11-16(23)12-10-15/h4-13H,14H2,1-3H3,(H,24,27)
InChIKeyHJCQHIHYBNJGCQ-UHFFFAOYSA-N
XLogP4.10
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.43
LogP ≤ 54.10
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
4-[3-(5-tert-Butyl-2-methyl-2H-pyrazol-3-yl)-ureido]-benzoic acid butyl ester
CID 9951380
[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

Frequently Asked Questions

What is the IUPAC name of [2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 4-fluorobenzoate?
The IUPAC name of [2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 4-fluorobenzoate (CID 7478282) is [2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 4-fluorobenzoate.
What is the SMILES notation for [2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 4-fluorobenzoate?
The canonical SMILES for [2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 4-fluorobenzoate is CC(C)(C)c1cc(NC(=O)COC(=O)c2ccc(F)cc2)n(-c2ccccc2)n1.
What is the InChIKey of [2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 4-fluorobenzoate?
The InChIKey is HJCQHIHYBNJGCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O3/c1-22(2,3)18-13-19(26(25-18)17-7-5-4-6-8-17)24-20(27)14-29-21(28)15-9-11-16(23)12-10-15/h4-13H,14H2,1-3H3,(H,24,27).
What are the key properties of [2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 4-fluorobenzoate?
[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 4-fluorobenzoate has a molecular weight of 395.43 g/mol, XLogP of 4.10, 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] 4-fluorobenzoate is sourced from PubChem (CID 7478282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).