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

C23H22N4O3 — CID 4802531

IUPAC[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 4-cyanobenzoate
SMILESCC(C)(C)c1cc(NC(=O)COC(=O)c2ccc(C#N)cc2)n(-c2ccccc2)n1
InChIInChI=1S/C23H22N4O3/c1-23(2,3)19-13-20(27(26-19)18-7-5-4-6-8-18)25-21(28)15-30-22(29)17-11-9-16(14-24)10-12-17/h4-13H,15H2,1-3H3,(H,25,28)
InChIKeyXJHRQMCDAPTPJV-UHFFFAOYSA-N
MW402.45 g/mol
LogP3.84
Rot. Bonds5

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

[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 4-cyanobenzoate (PubChem CID 4802531) has the molecular formula C23H22N4O3 and a molecular weight of 402.45 g/mol. Its IUPAC name is [2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 4-cyanobenzoate.

Molecular Properties

Compound Name[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 4-cyanobenzoate
PubChem CID4802531
Molecular FormulaC23H22N4O3
Molecular Weight402.45 g/mol
Exact Mass402.17
IUPAC Name[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 4-cyanobenzoate
SMILESCC(C)(C)c1cc(NC(=O)COC(=O)c2ccc(C#N)cc2)n(-c2ccccc2)n1
InChIInChI=1S/C23H22N4O3/c1-23(2,3)19-13-20(27(26-19)18-7-5-4-6-8-18)25-21(28)15-30-22(29)17-11-9-16(14-24)10-12-17/h4-13H,15H2,1-3H3,(H,25,28)
InChIKeyXJHRQMCDAPTPJV-UHFFFAOYSA-N
XLogP3.84
TPSA97.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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-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-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-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 9-oxo-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
CID 155517181
[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
methyl 4-({[1-(2-ethoxy-2-oxoethyl)-5-methyl-1H-pyrazol-3-yl]amino}carbonyl)benzoate
CID 6458805
[2-[(1,3-Diphenylpyrazol-5-yl)amino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 16262886
[2-Oxidanylidene-2-[[2-phenyl-5-(2,4,5-trimethylphenyl)pyrazol-3-yl]amino]ethyl] 4-(2-cyanoethanoylamino)benzoate
CID 24978648

Frequently Asked Questions

What is the IUPAC name of [2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 4-cyanobenzoate?
The IUPAC name of [2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 4-cyanobenzoate (CID 4802531) is [2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 4-cyanobenzoate.
What is the SMILES notation for [2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 4-cyanobenzoate?
The canonical SMILES for [2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 4-cyanobenzoate is CC(C)(C)c1cc(NC(=O)COC(=O)c2ccc(C#N)cc2)n(-c2ccccc2)n1.
What is the InChIKey of [2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 4-cyanobenzoate?
The InChIKey is XJHRQMCDAPTPJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O3/c1-23(2,3)19-13-20(27(26-19)18-7-5-4-6-8-18)25-21(28)15-30-22(29)17-11-9-16(14-24)10-12-17/h4-13H,15H2,1-3H3,(H,25,28).
What are the key properties of [2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 4-cyanobenzoate?
[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 4-cyanobenzoate has a molecular weight of 402.45 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 4-cyanobenzoate is sourced from PubChem (CID 4802531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).