[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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Related Compounds

N-[4-[(3-fluorophenyl)methoxy]-3-methylphenyl]-1H-pyrazol-4-amine
CID 141149121
[2,6-Ditert-butyl-4-[(1-methylpyrazol-3-yl)amino]phenyl] acetate
CID 53789183
[2,6-ditert-butyl-4-(1H-pyrazol-5-ylamino)phenyl] acetate
CID 53860522
[2,6-di(propan-2-yl)-4-(1H-pyrazol-5-ylamino)phenyl] acetate
CID 54075698
[2,6-Ditert-butyl-4-[(1-methylpyrazol-4-yl)amino]phenyl] acetate
CID 54188889
[2-tert-butyl-6-propan-2-yl-4-(1H-pyrazol-5-ylamino)phenyl] acetate
CID 54255179
[2,6-Ditert-butyl-4-(pyridazin-4-ylamino)phenyl] acetate
CID 54382644
[2,6-dipropyl-4-(1H-pyrazol-5-ylamino)phenyl] acetate
CID 67780283
N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-4-(2-methylphenoxy)aniline
CID 68722257
[2-Tert-butyl-4-[(1-methylpyrazol-4-yl)amino]phenyl] 3,3-dimethylbutanoate
CID 19927911
tert-butyl N-[4-methoxy-3-(1H-pyrazol-4-yl)phenyl]carbamate
CID 165623919

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).