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

C23H25N3O4 — CID 9139544

IUPAC[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-(4-methylphenoxy)propanoate
SMILESCc1ccc(OCCC(=O)OCC(=O)Nc2c(C)nn(-c3ccccc3)c2C)cc1
InChIInChI=1S/C23H25N3O4/c1-16-9-11-20(12-10-16)29-14-13-22(28)30-15-21(27)24-23-17(2)25-26(18(23)3)19-7-5-4-6-8-19/h4-12H,13-15H2,1-3H3,(H,24,27)
InChIKeyWUZKNPUCHVFQHK-UHFFFAOYSA-N
MW407.47 g/mol
LogP3.75
Rot. Bonds8

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

[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-(4-methylphenoxy)propanoate (PubChem CID 9139544) 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] 3-(4-methylphenoxy)propanoate.

Molecular Properties

Compound Name[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-(4-methylphenoxy)propanoate
PubChem CID9139544
Molecular FormulaC23H25N3O4
Molecular Weight407.47 g/mol
Exact Mass407.18
IUPAC Name[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-(4-methylphenoxy)propanoate
SMILESCc1ccc(OCCC(=O)OCC(=O)Nc2c(C)nn(-c3ccccc3)c2C)cc1
InChIInChI=1S/C23H25N3O4/c1-16-9-11-20(12-10-16)29-14-13-22(28)30-15-21(27)24-23-17(2)25-26(18(23)3)19-7-5-4-6-8-19/h4-12H,13-15H2,1-3H3,(H,24,27)
InChIKeyWUZKNPUCHVFQHK-UHFFFAOYSA-N
XLogP3.75
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 53.75
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] 3-(4-methylphenoxy)propanoate?
The IUPAC name of [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-(4-methylphenoxy)propanoate (CID 9139544) is [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-(4-methylphenoxy)propanoate.
What is the SMILES notation for [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-(4-methylphenoxy)propanoate?
The canonical SMILES for [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-(4-methylphenoxy)propanoate is Cc1ccc(OCCC(=O)OCC(=O)Nc2c(C)nn(-c3ccccc3)c2C)cc1.
What is the InChIKey of [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-(4-methylphenoxy)propanoate?
The InChIKey is WUZKNPUCHVFQHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4/c1-16-9-11-20(12-10-16)29-14-13-22(28)30-15-21(27)24-23-17(2)25-26(18(23)3)19-7-5-4-6-8-19/h4-12H,13-15H2,1-3H3,(H,24,27).
What are the key properties of [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-(4-methylphenoxy)propanoate?
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-(4-methylphenoxy)propanoate has a molecular weight of 407.47 g/mol, XLogP of 3.75, 8 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] 3-(4-methylphenoxy)propanoate is sourced from PubChem (CID 9139544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).