[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate

C23H22N4O3 — CID 4784361

IUPAC[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
SMILESCc1cc(C)n(-c2ccc(C(=O)OCC(=O)N(CCC#N)c3ccccc3)cc2)n1
InChIInChI=1S/C23H22N4O3/c1-17-15-18(2)27(25-17)21-11-9-19(10-12-21)23(29)30-16-22(28)26(14-6-13-24)20-7-4-3-5-8-20/h3-5,7-12,15H,6,14,16H2,1-2H3
InChIKeyHJWPUFMBOFCVGD-UHFFFAOYSA-N
MW402.45 g/mol
LogP3.59
Rot. Bonds7

About [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate

[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate (PubChem CID 4784361) has the molecular formula C23H22N4O3 and a molecular weight of 402.45 g/mol. Its IUPAC name is [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate.

Molecular Properties

Compound Name[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
PubChem CID4784361
Molecular FormulaC23H22N4O3
Molecular Weight402.45 g/mol
Exact Mass402.17
IUPAC Name[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
SMILESCc1cc(C)n(-c2ccc(C(=O)OCC(=O)N(CCC#N)c3ccccc3)cc2)n1
InChIInChI=1S/C23H22N4O3/c1-17-15-18(2)27(25-17)21-11-9-19(10-12-21)23(29)30-16-22(28)26(14-6-13-24)20-7-4-3-5-8-20/h3-5,7-12,15H,6,14,16H2,1-2H3
InChIKeyHJWPUFMBOFCVGD-UHFFFAOYSA-N
XLogP3.59
TPSA88.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoate
CID 2741137
[2-(2-Fluoroanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 4791006
[2-Oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 2078661
[2-(4-Morpholin-4-ylsulfonylanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 2080388
(5-Phenyl-1,3,4-oxadiazol-2-yl)methyl 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 2116736
(4-Oxo-1,2,3-benzotriazin-3-yl)methyl 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 2126247
[2-[4-(Diethylsulfamoyl)anilino]-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 2402009
[2-(Methylamino)-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate
CID 2427703
[2-(Benzhydrylamino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 2447752
[2-[1-(2-Methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 2553149
[2-[(1,1-Dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 3000069
[2-[[3,5-Dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 2-(2-hydroxyethylamino)benzoate
CID 7602261

Frequently Asked Questions

What is the IUPAC name of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate?
The IUPAC name of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate (CID 4784361) is [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate.
What is the SMILES notation for [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate?
The canonical SMILES for [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate is Cc1cc(C)n(-c2ccc(C(=O)OCC(=O)N(CCC#N)c3ccccc3)cc2)n1.
What is the InChIKey of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate?
The InChIKey is HJWPUFMBOFCVGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O3/c1-17-15-18(2)27(25-17)21-11-9-19(10-12-21)23(29)30-16-22(28)26(14-6-13-24)20-7-4-3-5-8-20/h3-5,7-12,15H,6,14,16H2,1-2H3.
What are the key properties of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate?
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate has a molecular weight of 402.45 g/mol, XLogP of 3.59, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate is sourced from PubChem (CID 4784361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).