[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate

C23H22N4O3 — CID 8629873

IUPAC[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate
SMILESCc1nn(-c2ccccc2)c(C)c1CC(=O)OCC(=O)Nc1ccc(CC#N)cc1
InChIInChI=1S/C23H22N4O3/c1-16-21(17(2)27(26-16)20-6-4-3-5-7-20)14-23(29)30-15-22(28)25-19-10-8-18(9-11-19)12-13-24/h3-11H,12,14-15H2,1-2H3,(H,25,28)
InChIKeyJQLIAISUXZMAAG-UHFFFAOYSA-N
MW402.45 g/mol
LogP3.28
Rot. Bonds7

About [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate

[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate (PubChem CID 8629873) has the molecular formula C23H22N4O3 and a molecular weight of 402.45 g/mol. Its IUPAC name is [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate.

Molecular Properties

Compound Name[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate
PubChem CID8629873
Molecular FormulaC23H22N4O3
Molecular Weight402.45 g/mol
Exact Mass402.17
IUPAC Name[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate
SMILESCc1nn(-c2ccccc2)c(C)c1CC(=O)OCC(=O)Nc1ccc(CC#N)cc1
InChIInChI=1S/C23H22N4O3/c1-16-21(17(2)27(26-16)20-6-4-3-5-7-20)14-23(29)30-15-22(28)25-19-10-8-18(9-11-19)12-13-24/h3-11H,12,14-15H2,1-2H3,(H,25,28)
InChIKeyJQLIAISUXZMAAG-UHFFFAOYSA-N
XLogP3.28
TPSA97.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(3-cyanoanilino)-2-oxoethyl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate
CID 8628793
N-[4-(cyanomethyl)phenyl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylacetamide
CID 9260919
[2-oxo-2-(propylamino)ethyl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate
CID 8629414
[2-(2,5-dimethylanilino)-2-oxoethyl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate
CID 8628856
[2-(4-ethylphenyl)-2-oxoethyl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate
CID 8629128
[2-(4-fluoroanilino)-2-oxoethyl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylacetate
CID 8944645
[(1R)-1-cyanoethyl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate
CID 8629754
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-(3,4-dichlorophenyl)acetate
CID 8871895
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-methylpropanoate
CID 8860626
[2-(azepan-1-yl)-2-oxoethyl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate
CID 8628662
[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate
CID 40698431
N-[(4-cyanophenyl)methyl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide
CID 25106481

Frequently Asked Questions

What is the IUPAC name of [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate?
The IUPAC name of [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate (CID 8629873) is [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate.
What is the SMILES notation for [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate?
The canonical SMILES for [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate is Cc1nn(-c2ccccc2)c(C)c1CC(=O)OCC(=O)Nc1ccc(CC#N)cc1.
What is the InChIKey of [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate?
The InChIKey is JQLIAISUXZMAAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O3/c1-16-21(17(2)27(26-16)20-6-4-3-5-7-20)14-23(29)30-15-22(28)25-19-10-8-18(9-11-19)12-13-24/h3-11H,12,14-15H2,1-2H3,(H,25,28).
What are the key properties of [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate?
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate has a molecular weight of 402.45 g/mol, XLogP of 3.28, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate is sourced from PubChem (CID 8629873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).