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

C22H20N4O3 — CID 8628793

IUPAC[2-(3-cyanoanilino)-2-oxoethyl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate
SMILESCc1nn(-c2ccccc2)c(C)c1CC(=O)OCC(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C22H20N4O3/c1-15-20(16(2)26(25-15)19-9-4-3-5-10-19)12-22(28)29-14-21(27)24-18-8-6-7-17(11-18)13-23/h3-11H,12,14H2,1-2H3,(H,24,27)
InChIKeyKJBKXTYVWJXKJF-UHFFFAOYSA-N
MW388.43 g/mol
LogP3.09
Rot. Bonds6

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

[2-(3-cyanoanilino)-2-oxoethyl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate (PubChem CID 8628793) has the molecular formula C22H20N4O3 and a molecular weight of 388.43 g/mol. Its IUPAC name is [2-(3-cyanoanilino)-2-oxoethyl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate.

Molecular Properties

Compound Name[2-(3-cyanoanilino)-2-oxoethyl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate
PubChem CID8628793
Molecular FormulaC22H20N4O3
Molecular Weight388.43 g/mol
Exact Mass388.15
IUPAC Name[2-(3-cyanoanilino)-2-oxoethyl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate
SMILESCc1nn(-c2ccccc2)c(C)c1CC(=O)OCC(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C22H20N4O3/c1-15-20(16(2)26(25-15)19-9-4-3-5-10-19)12-22(28)29-14-21(27)24-18-8-6-7-17(11-18)13-23/h3-11H,12,14H2,1-2H3,(H,24,27)
InChIKeyKJBKXTYVWJXKJF-UHFFFAOYSA-N
XLogP3.09
TPSA97.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate
CID 8629873
[2-(2,5-dimethylanilino)-2-oxoethyl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate
CID 8628856
[2-oxo-2-(propylamino)ethyl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate
CID 8629414
[2-(3-cyanoanilino)-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate
CID 16503199
5-chloro-N-(3-cyanophenyl)-3-methyl-1-phenylpyrazole-4-carboxamide
CID 26245567
2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(3-propan-2-ylphenyl)acetamide
CID 9226832
[2-(3-cyanoanilino)-2-oxoethyl] (3S)-3-phenylbutanoate
CID 7227987
[2-(3-cyanoanilino)-2-oxoethyl] 2-methylpropanoate
CID 7782584
[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate
CID 40698436
[(1R)-1-cyanoethyl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate
CID 8629754
[2-(3-bromoanilino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 4784623
[2-(3-cyanoanilino)-2-oxoethyl] 3-(1-phenylpyrazol-4-yl)propanoate
CID 27031201

Frequently Asked Questions

What is the IUPAC name of [2-(3-cyanoanilino)-2-oxoethyl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate?
The IUPAC name of [2-(3-cyanoanilino)-2-oxoethyl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate (CID 8628793) is [2-(3-cyanoanilino)-2-oxoethyl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate.
What is the SMILES notation for [2-(3-cyanoanilino)-2-oxoethyl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate?
The canonical SMILES for [2-(3-cyanoanilino)-2-oxoethyl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate is Cc1nn(-c2ccccc2)c(C)c1CC(=O)OCC(=O)Nc1cccc(C#N)c1.
What is the InChIKey of [2-(3-cyanoanilino)-2-oxoethyl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate?
The InChIKey is KJBKXTYVWJXKJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O3/c1-15-20(16(2)26(25-15)19-9-4-3-5-10-19)12-22(28)29-14-21(27)24-18-8-6-7-17(11-18)13-23/h3-11H,12,14H2,1-2H3,(H,24,27).
What are the key properties of [2-(3-cyanoanilino)-2-oxoethyl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate?
[2-(3-cyanoanilino)-2-oxoethyl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate has a molecular weight of 388.43 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-cyanoanilino)-2-oxoethyl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate is sourced from PubChem (CID 8628793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).