[2,6-di(propan-2-yl)-4-(1H-pyrazol-5-ylamino)phenyl] acetate

C17H23N3O2 — CID 54075698

IUPAC[2,6-di(propan-2-yl)-4-(1H-pyrazol-5-ylamino)phenyl] acetate
SMILESCC(=O)Oc1c(C(C)C)cc(Nc2ccn[nH]2)cc1C(C)C
InChIInChI=1S/C17H23N3O2/c1-10(2)14-8-13(19-16-6-7-18-20-16)9-15(11(3)4)17(14)22-12(5)21/h6-11H,1-5H3,(H2,18,19,20)
InChIKeyMJMRXEGNLKBVGW-UHFFFAOYSA-N
MW301.39 g/mol
LogP4.33
Rot. Bonds5

About [2,6-di(propan-2-yl)-4-(1H-pyrazol-5-ylamino)phenyl] acetate

[2,6-di(propan-2-yl)-4-(1H-pyrazol-5-ylamino)phenyl] acetate (PubChem CID 54075698) has the molecular formula C17H23N3O2 and a molecular weight of 301.39 g/mol. Its IUPAC name is [2,6-di(propan-2-yl)-4-(1H-pyrazol-5-ylamino)phenyl] acetate.

Molecular Properties

Compound Name[2,6-di(propan-2-yl)-4-(1H-pyrazol-5-ylamino)phenyl] acetate
PubChem CID54075698
Molecular FormulaC17H23N3O2
Molecular Weight301.39 g/mol
Exact Mass301.18
IUPAC Name[2,6-di(propan-2-yl)-4-(1H-pyrazol-5-ylamino)phenyl] acetate
SMILESCC(=O)Oc1c(C(C)C)cc(Nc2ccn[nH]2)cc1C(C)C
InChIInChI=1S/C17H23N3O2/c1-10(2)14-8-13(19-16-6-7-18-20-16)9-15(11(3)4)17(14)22-12(5)21/h6-11H,1-5H3,(H2,18,19,20)
InChIKeyMJMRXEGNLKBVGW-UHFFFAOYSA-N
XLogP4.33
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 54.33
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-di(propan-2-yl)-4-(1H-pyrazol-5-ylamino)phenyl] acetate?
The IUPAC name of [2,6-di(propan-2-yl)-4-(1H-pyrazol-5-ylamino)phenyl] acetate (CID 54075698) is [2,6-di(propan-2-yl)-4-(1H-pyrazol-5-ylamino)phenyl] acetate.
What is the SMILES notation for [2,6-di(propan-2-yl)-4-(1H-pyrazol-5-ylamino)phenyl] acetate?
The canonical SMILES for [2,6-di(propan-2-yl)-4-(1H-pyrazol-5-ylamino)phenyl] acetate is CC(=O)Oc1c(C(C)C)cc(Nc2ccn[nH]2)cc1C(C)C.
What is the InChIKey of [2,6-di(propan-2-yl)-4-(1H-pyrazol-5-ylamino)phenyl] acetate?
The InChIKey is MJMRXEGNLKBVGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2/c1-10(2)14-8-13(19-16-6-7-18-20-16)9-15(11(3)4)17(14)22-12(5)21/h6-11H,1-5H3,(H2,18,19,20).
What are the key properties of [2,6-di(propan-2-yl)-4-(1H-pyrazol-5-ylamino)phenyl] acetate?
[2,6-di(propan-2-yl)-4-(1H-pyrazol-5-ylamino)phenyl] acetate has a molecular weight of 301.39 g/mol, XLogP of 4.33, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-di(propan-2-yl)-4-(1H-pyrazol-5-ylamino)phenyl] acetate is sourced from PubChem (CID 54075698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).