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

C23H25N3O4 — CID 42898660

IUPAC[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-phenoxybutanoate
SMILESCCC(Oc1ccccc1)C(=O)OCC(=O)Nc1c(C)nn(-c2ccccc2)c1C
InChIInChI=1S/C23H25N3O4/c1-4-20(30-19-13-9-6-10-14-19)23(28)29-15-21(27)24-22-16(2)25-26(17(22)3)18-11-7-5-8-12-18/h5-14,20H,4,15H2,1-3H3,(H,24,27)
InChIKeyQIJWJPLLCIWNIC-UHFFFAOYSA-N
MW407.47 g/mol
LogP3.83
Rot. Bonds8

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

[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-phenoxybutanoate (PubChem CID 42898660) 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-phenoxybutanoate.

Molecular Properties

Compound Name[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-phenoxybutanoate
PubChem CID42898660
Molecular FormulaC23H25N3O4
Molecular Weight407.47 g/mol
Exact Mass407.18
IUPAC Name[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-phenoxybutanoate
SMILESCCC(Oc1ccccc1)C(=O)OCC(=O)Nc1c(C)nn(-c2ccccc2)c1C
InChIInChI=1S/C23H25N3O4/c1-4-20(30-19-13-9-6-10-14-19)23(28)29-15-21(27)24-22-16(2)25-26(17(22)3)18-11-7-5-8-12-18/h5-14,20H,4,15H2,1-3H3,(H,24,27)
InChIKeyQIJWJPLLCIWNIC-UHFFFAOYSA-N
XLogP3.83
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 ≤ 53.83
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-phenoxybutanoate?
The IUPAC name of [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-phenoxybutanoate (CID 42898660) is [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-phenoxybutanoate.
What is the SMILES notation for [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-phenoxybutanoate?
The canonical SMILES for [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-phenoxybutanoate is CCC(Oc1ccccc1)C(=O)OCC(=O)Nc1c(C)nn(-c2ccccc2)c1C.
What is the InChIKey of [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-phenoxybutanoate?
The InChIKey is QIJWJPLLCIWNIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4/c1-4-20(30-19-13-9-6-10-14-19)23(28)29-15-21(27)24-22-16(2)25-26(17(22)3)18-11-7-5-8-12-18/h5-14,20H,4,15H2,1-3H3,(H,24,27).
What are the key properties of [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-phenoxybutanoate?
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-phenoxybutanoate has a molecular weight of 407.47 g/mol, XLogP of 3.83, 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] 2-phenoxybutanoate is sourced from PubChem (CID 42898660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).