(4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl 2-[(2-phenoxyacetyl)amino]acetate

C22H20N4O4 — CID 27916447

IUPAC(4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl 2-[(2-phenoxyacetyl)amino]acetate
SMILESCc1nn(-c2ccccc2)c(COC(=O)CNC(=O)COc2ccccc2)c1C#N
InChIInChI=1S/C22H20N4O4/c1-16-19(12-23)20(26(25-16)17-8-4-2-5-9-17)14-30-22(28)13-24-21(27)15-29-18-10-6-3-7-11-18/h2-11H,13-15H2,1H3,(H,24,27)
InChIKeyCUHAAFFGCDRGAE-UHFFFAOYSA-N
MW404.43 g/mol
LogP2.29
Rot. Bonds8

About (4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl 2-[(2-phenoxyacetyl)amino]acetate

(4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl 2-[(2-phenoxyacetyl)amino]acetate (PubChem CID 27916447) has the molecular formula C22H20N4O4 and a molecular weight of 404.43 g/mol. Its IUPAC name is (4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl 2-[(2-phenoxyacetyl)amino]acetate.

Molecular Properties

Compound Name(4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl 2-[(2-phenoxyacetyl)amino]acetate
PubChem CID27916447
Molecular FormulaC22H20N4O4
Molecular Weight404.43 g/mol
Exact Mass404.15
IUPAC Name(4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl 2-[(2-phenoxyacetyl)amino]acetate
SMILESCc1nn(-c2ccccc2)c(COC(=O)CNC(=O)COc2ccccc2)c1C#N
InChIInChI=1S/C22H20N4O4/c1-16-19(12-23)20(26(25-16)17-8-4-2-5-9-17)14-30-22(28)13-24-21(27)15-29-18-10-6-3-7-11-18/h2-11H,13-15H2,1H3,(H,24,27)
InChIKeyCUHAAFFGCDRGAE-UHFFFAOYSA-N
XLogP2.29
TPSA106.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]-2-(3-methylphenoxy)acetamide
CID 658913
N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-2-oxoethyl]-2-(4-methylphenoxy)acetamide
CID 661649
[2-(3-methoxyanilino)-2-oxoethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 6219814
[2-[(3,5-Dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-(4-methylphenoxy)propanoate
CID 9139544
[2-[(3,5-Dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-(2-methylphenoxy)propanoate
CID 24686288
2-(4-cyanophenoxy)-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide
CID 4882122
[2-[(3,5-Dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-phenoxybutanoate
CID 7186232
[2-[(3,5-Dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-(3-methylphenoxy)propanoate
CID 7840332
2-(2-cyanophenoxy)-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide
CID 7433470
[2-[(3,5-Dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-phenoxypropanoate
CID 7841524
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-(3-fluorophenoxy)acetamide
CID 9194398
2-(4-chlorophenoxy)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]acetamide
CID 9501782

Frequently Asked Questions

What is the IUPAC name of (4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl 2-[(2-phenoxyacetyl)amino]acetate?
The IUPAC name of (4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl 2-[(2-phenoxyacetyl)amino]acetate (CID 27916447) is (4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl 2-[(2-phenoxyacetyl)amino]acetate.
What is the SMILES notation for (4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl 2-[(2-phenoxyacetyl)amino]acetate?
The canonical SMILES for (4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl 2-[(2-phenoxyacetyl)amino]acetate is Cc1nn(-c2ccccc2)c(COC(=O)CNC(=O)COc2ccccc2)c1C#N.
What is the InChIKey of (4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl 2-[(2-phenoxyacetyl)amino]acetate?
The InChIKey is CUHAAFFGCDRGAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O4/c1-16-19(12-23)20(26(25-16)17-8-4-2-5-9-17)14-30-22(28)13-24-21(27)15-29-18-10-6-3-7-11-18/h2-11H,13-15H2,1H3,(H,24,27).
What are the key properties of (4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl 2-[(2-phenoxyacetyl)amino]acetate?
(4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl 2-[(2-phenoxyacetyl)amino]acetate has a molecular weight of 404.43 g/mol, XLogP of 2.29, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl 2-[(2-phenoxyacetyl)amino]acetate is sourced from PubChem (CID 27916447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).