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

C23H25N3O4 — CID 7186232

IUPAC[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-phenoxybutanoate
SMILESCc1nn(-c2ccccc2)c(C)c1NC(=O)COC(=O)CCCOc1ccccc1
InChIInChI=1S/C23H25N3O4/c1-17-23(18(2)26(25-17)19-10-5-3-6-11-19)24-21(27)16-30-22(28)14-9-15-29-20-12-7-4-8-13-20/h3-8,10-13H,9,14-16H2,1-2H3,(H,24,27)
InChIKeyHDSUEULMPNDITO-UHFFFAOYSA-N
MW407.47 g/mol
LogP3.83
Rot. Bonds9

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

[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-phenoxybutanoate (PubChem CID 7186232) 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] 4-phenoxybutanoate.

Molecular Properties

Compound Name[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-phenoxybutanoate
PubChem CID7186232
Molecular FormulaC23H25N3O4
Molecular Weight407.47 g/mol
Exact Mass407.18
IUPAC Name[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-phenoxybutanoate
SMILESCc1nn(-c2ccccc2)c(C)c1NC(=O)COC(=O)CCCOc1ccccc1
InChIInChI=1S/C23H25N3O4/c1-17-23(18(2)26(25-17)19-10-5-3-6-11-19)24-21(27)16-30-22(28)14-9-15-29-20-12-7-4-8-13-20/h3-8,10-13H,9,14-16H2,1-2H3,(H,24,27)
InChIKeyHDSUEULMPNDITO-UHFFFAOYSA-N
XLogP3.83
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-phenoxybutanoate?
The IUPAC name of [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-phenoxybutanoate (CID 7186232) is [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-phenoxybutanoate.
What is the SMILES notation for [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-phenoxybutanoate?
The canonical SMILES for [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-phenoxybutanoate is Cc1nn(-c2ccccc2)c(C)c1NC(=O)COC(=O)CCCOc1ccccc1.
What is the InChIKey of [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-phenoxybutanoate?
The InChIKey is HDSUEULMPNDITO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4/c1-17-23(18(2)26(25-17)19-10-5-3-6-11-19)24-21(27)16-30-22(28)14-9-15-29-20-12-7-4-8-13-20/h3-8,10-13H,9,14-16H2,1-2H3,(H,24,27).
What are the key properties of [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-phenoxybutanoate?
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-phenoxybutanoate has a molecular weight of 407.47 g/mol, XLogP of 3.83, 9 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] 4-phenoxybutanoate is sourced from PubChem (CID 7186232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).