[2,6-ditert-butyl-4-[(1-methylpyrazol-4-yl)amino]phenyl] acetate

C20H29N3O2 — CID 54188889

IUPAC[2,6-ditert-butyl-4-[(1-methylpyrazol-4-yl)amino]phenyl] acetate
SMILESCC(=O)Oc1c(C(C)(C)C)cc(Nc2cnn(C)c2)cc1C(C)(C)C
InChIInChI=1S/C20H29N3O2/c1-13(24)25-18-16(19(2,3)4)9-14(10-17(18)20(5,6)7)22-15-11-21-23(8)12-15/h9-12,22H,1-8H3
InChIKeyPHBZIYBCAMCVNM-UHFFFAOYSA-N
MW343.47 g/mol
LogP4.68
Rot. Bonds3

About [2,6-ditert-butyl-4-[(1-methylpyrazol-4-yl)amino]phenyl] acetate

[2,6-ditert-butyl-4-[(1-methylpyrazol-4-yl)amino]phenyl] acetate (PubChem CID 54188889) has the molecular formula C20H29N3O2 and a molecular weight of 343.47 g/mol. Its IUPAC name is [2,6-ditert-butyl-4-[(1-methylpyrazol-4-yl)amino]phenyl] acetate.

Molecular Properties

Compound Name[2,6-ditert-butyl-4-[(1-methylpyrazol-4-yl)amino]phenyl] acetate
PubChem CID54188889
Molecular FormulaC20H29N3O2
Molecular Weight343.47 g/mol
Exact Mass343.23
IUPAC Name[2,6-ditert-butyl-4-[(1-methylpyrazol-4-yl)amino]phenyl] acetate
SMILESCC(=O)Oc1c(C(C)(C)C)cc(Nc2cnn(C)c2)cc1C(C)(C)C
InChIInChI=1S/C20H29N3O2/c1-13(24)25-18-16(19(2,3)4)9-14(10-17(18)20(5,6)7)22-15-11-21-23(8)12-15/h9-12,22H,1-8H3
InChIKeyPHBZIYBCAMCVNM-UHFFFAOYSA-N
XLogP4.68
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 54.68
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-ditert-butyl-4-[(1-methylpyrazol-4-yl)amino]phenyl] acetate?
The IUPAC name of [2,6-ditert-butyl-4-[(1-methylpyrazol-4-yl)amino]phenyl] acetate (CID 54188889) is [2,6-ditert-butyl-4-[(1-methylpyrazol-4-yl)amino]phenyl] acetate.
What is the SMILES notation for [2,6-ditert-butyl-4-[(1-methylpyrazol-4-yl)amino]phenyl] acetate?
The canonical SMILES for [2,6-ditert-butyl-4-[(1-methylpyrazol-4-yl)amino]phenyl] acetate is CC(=O)Oc1c(C(C)(C)C)cc(Nc2cnn(C)c2)cc1C(C)(C)C.
What is the InChIKey of [2,6-ditert-butyl-4-[(1-methylpyrazol-4-yl)amino]phenyl] acetate?
The InChIKey is PHBZIYBCAMCVNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O2/c1-13(24)25-18-16(19(2,3)4)9-14(10-17(18)20(5,6)7)22-15-11-21-23(8)12-15/h9-12,22H,1-8H3.
What are the key properties of [2,6-ditert-butyl-4-[(1-methylpyrazol-4-yl)amino]phenyl] acetate?
[2,6-ditert-butyl-4-[(1-methylpyrazol-4-yl)amino]phenyl] acetate has a molecular weight of 343.47 g/mol, XLogP of 4.68, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-ditert-butyl-4-[(1-methylpyrazol-4-yl)amino]phenyl] acetate is sourced from PubChem (CID 54188889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).