[2,6-dimethyl-4-[(1-phenylpyrazol-3-yl)amino]phenyl] acetate

C19H19N3O2 — CID 10358698

IUPAC[2,6-dimethyl-4-[(1-phenylpyrazol-3-yl)amino]phenyl] acetate
SMILESCC(=O)Oc1c(C)cc(Nc2ccn(-c3ccccc3)n2)cc1C
InChIInChI=1S/C19H19N3O2/c1-13-11-16(12-14(2)19(13)24-15(3)23)20-18-9-10-22(21-18)17-7-5-4-6-8-17/h4-12H,1-3H3,(H,20,21)
InChIKeyXCQWBTDXTTYPDL-UHFFFAOYSA-N
MW321.38 g/mol
LogP4.16
Rot. Bonds4

About [2,6-dimethyl-4-[(1-phenylpyrazol-3-yl)amino]phenyl] acetate

[2,6-dimethyl-4-[(1-phenylpyrazol-3-yl)amino]phenyl] acetate (PubChem CID 10358698) has the molecular formula C19H19N3O2 and a molecular weight of 321.38 g/mol. Its IUPAC name is [2,6-dimethyl-4-[(1-phenylpyrazol-3-yl)amino]phenyl] acetate.

Molecular Properties

Compound Name[2,6-dimethyl-4-[(1-phenylpyrazol-3-yl)amino]phenyl] acetate
PubChem CID10358698
Molecular FormulaC19H19N3O2
Molecular Weight321.38 g/mol
Exact Mass321.15
IUPAC Name[2,6-dimethyl-4-[(1-phenylpyrazol-3-yl)amino]phenyl] acetate
SMILESCC(=O)Oc1c(C)cc(Nc2ccn(-c3ccccc3)n2)cc1C
InChIInChI=1S/C19H19N3O2/c1-13-11-16(12-14(2)19(13)24-15(3)23)20-18-9-10-22(21-18)17-7-5-4-6-8-17/h4-12H,1-3H3,(H,20,21)
InChIKeyXCQWBTDXTTYPDL-UHFFFAOYSA-N
XLogP4.16
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2,6-dimethyl-4-[(1-phenylpyrazol-3-yl)amino]phenyl] acetate?
The IUPAC name of [2,6-dimethyl-4-[(1-phenylpyrazol-3-yl)amino]phenyl] acetate (CID 10358698) is [2,6-dimethyl-4-[(1-phenylpyrazol-3-yl)amino]phenyl] acetate.
What is the SMILES notation for [2,6-dimethyl-4-[(1-phenylpyrazol-3-yl)amino]phenyl] acetate?
The canonical SMILES for [2,6-dimethyl-4-[(1-phenylpyrazol-3-yl)amino]phenyl] acetate is CC(=O)Oc1c(C)cc(Nc2ccn(-c3ccccc3)n2)cc1C.
What is the InChIKey of [2,6-dimethyl-4-[(1-phenylpyrazol-3-yl)amino]phenyl] acetate?
The InChIKey is XCQWBTDXTTYPDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O2/c1-13-11-16(12-14(2)19(13)24-15(3)23)20-18-9-10-22(21-18)17-7-5-4-6-8-17/h4-12H,1-3H3,(H,20,21).
What are the key properties of [2,6-dimethyl-4-[(1-phenylpyrazol-3-yl)amino]phenyl] acetate?
[2,6-dimethyl-4-[(1-phenylpyrazol-3-yl)amino]phenyl] acetate has a molecular weight of 321.38 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-dimethyl-4-[(1-phenylpyrazol-3-yl)amino]phenyl] acetate is sourced from PubChem (CID 10358698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).