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

C23H25N3O4 — CID 8918599

IUPAC[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(2,5-dimethylphenoxy)acetate
SMILESCc1ccc(C)c(OCC(=O)OCC(=O)Nc2c(C)nn(-c3ccccc3)c2C)c1
InChIInChI=1S/C23H25N3O4/c1-15-10-11-16(2)20(12-15)29-14-22(28)30-13-21(27)24-23-17(3)25-26(18(23)4)19-8-6-5-7-9-19/h5-12H,13-14H2,1-4H3,(H,24,27)
InChIKeyTXZUSYFRWBJZGI-UHFFFAOYSA-N
MW407.47 g/mol
LogP3.67
Rot. Bonds7

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

[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(2,5-dimethylphenoxy)acetate (PubChem CID 8918599) has the molecular formula C23H25N3O4 and a molecular weight of 407.47 g/mol. Its IUPAC name is [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(2,5-dimethylphenoxy)acetate.

Molecular Properties

Compound Name[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(2,5-dimethylphenoxy)acetate
PubChem CID8918599
Molecular FormulaC23H25N3O4
Molecular Weight407.47 g/mol
Exact Mass407.18
IUPAC Name[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(2,5-dimethylphenoxy)acetate
SMILESCc1ccc(C)c(OCC(=O)OCC(=O)Nc2c(C)nn(-c3ccccc3)c2C)c1
InChIInChI=1S/C23H25N3O4/c1-15-10-11-16(2)20(12-15)29-14-22(28)30-13-21(27)24-23-17(3)25-26(18(23)4)19-8-6-5-7-9-19/h5-12H,13-14H2,1-4H3,(H,24,27)
InChIKeyTXZUSYFRWBJZGI-UHFFFAOYSA-N
XLogP3.67
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(2,5-dimethylphenoxy)acetate?
The IUPAC name of [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(2,5-dimethylphenoxy)acetate (CID 8918599) is [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(2,5-dimethylphenoxy)acetate.
What is the SMILES notation for [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(2,5-dimethylphenoxy)acetate?
The canonical SMILES for [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(2,5-dimethylphenoxy)acetate is Cc1ccc(C)c(OCC(=O)OCC(=O)Nc2c(C)nn(-c3ccccc3)c2C)c1.
What is the InChIKey of [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(2,5-dimethylphenoxy)acetate?
The InChIKey is TXZUSYFRWBJZGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4/c1-15-10-11-16(2)20(12-15)29-14-22(28)30-13-21(27)24-23-17(3)25-26(18(23)4)19-8-6-5-7-9-19/h5-12H,13-14H2,1-4H3,(H,24,27).
What are the key properties of [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(2,5-dimethylphenoxy)acetate?
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(2,5-dimethylphenoxy)acetate has a molecular weight of 407.47 g/mol, XLogP of 3.67, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(2,5-dimethylphenoxy)acetate is sourced from PubChem (CID 8918599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).