[2,6-ditert-butyl-4-(1H-pyrazol-4-ylamino)phenyl] acetate

C19H27N3O2 — CID 67813975

IUPAC[2,6-ditert-butyl-4-(1H-pyrazol-4-ylamino)phenyl] acetate
SMILESCC(=O)Oc1c(C(C)(C)C)cc(Nc2cn[nH]c2)cc1C(C)(C)C
InChIInChI=1S/C19H27N3O2/c1-12(23)24-17-15(18(2,3)4)8-13(9-16(17)19(5,6)7)22-14-10-20-21-11-14/h8-11,22H,1-7H3,(H,20,21)
InChIKeyHVEQLCRWAXQCSR-UHFFFAOYSA-N
MW329.44 g/mol
LogP4.67
Rot. Bonds3

About [2,6-ditert-butyl-4-(1H-pyrazol-4-ylamino)phenyl] acetate

[2,6-ditert-butyl-4-(1H-pyrazol-4-ylamino)phenyl] acetate (PubChem CID 67813975) has the molecular formula C19H27N3O2 and a molecular weight of 329.44 g/mol. Its IUPAC name is [2,6-ditert-butyl-4-(1H-pyrazol-4-ylamino)phenyl] acetate.

Molecular Properties

Compound Name[2,6-ditert-butyl-4-(1H-pyrazol-4-ylamino)phenyl] acetate
PubChem CID67813975
Molecular FormulaC19H27N3O2
Molecular Weight329.44 g/mol
Exact Mass329.21
IUPAC Name[2,6-ditert-butyl-4-(1H-pyrazol-4-ylamino)phenyl] acetate
SMILESCC(=O)Oc1c(C(C)(C)C)cc(Nc2cn[nH]c2)cc1C(C)(C)C
InChIInChI=1S/C19H27N3O2/c1-12(23)24-17-15(18(2,3)4)8-13(9-16(17)19(5,6)7)22-14-10-20-21-11-14/h8-11,22H,1-7H3,(H,20,21)
InChIKeyHVEQLCRWAXQCSR-UHFFFAOYSA-N
XLogP4.67
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(1H-pyrazol-4-ylamino)phenyl] acetate?
The IUPAC name of [2,6-ditert-butyl-4-(1H-pyrazol-4-ylamino)phenyl] acetate (CID 67813975) is [2,6-ditert-butyl-4-(1H-pyrazol-4-ylamino)phenyl] acetate.
What is the SMILES notation for [2,6-ditert-butyl-4-(1H-pyrazol-4-ylamino)phenyl] acetate?
The canonical SMILES for [2,6-ditert-butyl-4-(1H-pyrazol-4-ylamino)phenyl] acetate is CC(=O)Oc1c(C(C)(C)C)cc(Nc2cn[nH]c2)cc1C(C)(C)C.
What is the InChIKey of [2,6-ditert-butyl-4-(1H-pyrazol-4-ylamino)phenyl] acetate?
The InChIKey is HVEQLCRWAXQCSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O2/c1-12(23)24-17-15(18(2,3)4)8-13(9-16(17)19(5,6)7)22-14-10-20-21-11-14/h8-11,22H,1-7H3,(H,20,21).
What are the key properties of [2,6-ditert-butyl-4-(1H-pyrazol-4-ylamino)phenyl] acetate?
[2,6-ditert-butyl-4-(1H-pyrazol-4-ylamino)phenyl] acetate has a molecular weight of 329.44 g/mol, XLogP of 4.67, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-ditert-butyl-4-(1H-pyrazol-4-ylamino)phenyl] acetate is sourced from PubChem (CID 67813975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).