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

C18H25N3O2 — CID 54255179

IUPAC[2-tert-butyl-6-propan-2-yl-4-(1H-pyrazol-5-ylamino)phenyl] acetate
SMILESCC(=O)Oc1c(C(C)C)cc(Nc2ccn[nH]2)cc1C(C)(C)C
InChIInChI=1S/C18H25N3O2/c1-11(2)14-9-13(20-16-7-8-19-21-16)10-15(18(4,5)6)17(14)23-12(3)22/h7-11H,1-6H3,(H2,19,20,21)
InChIKeyQZNIXQVBHFHBID-UHFFFAOYSA-N
MW315.42 g/mol
LogP4.50
Rot. Bonds4

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

[2-tert-butyl-6-propan-2-yl-4-(1H-pyrazol-5-ylamino)phenyl] acetate (PubChem CID 54255179) has the molecular formula C18H25N3O2 and a molecular weight of 315.42 g/mol. Its IUPAC name is [2-tert-butyl-6-propan-2-yl-4-(1H-pyrazol-5-ylamino)phenyl] acetate.

Molecular Properties

Compound Name[2-tert-butyl-6-propan-2-yl-4-(1H-pyrazol-5-ylamino)phenyl] acetate
PubChem CID54255179
Molecular FormulaC18H25N3O2
Molecular Weight315.42 g/mol
Exact Mass315.19
IUPAC Name[2-tert-butyl-6-propan-2-yl-4-(1H-pyrazol-5-ylamino)phenyl] acetate
SMILESCC(=O)Oc1c(C(C)C)cc(Nc2ccn[nH]2)cc1C(C)(C)C
InChIInChI=1S/C18H25N3O2/c1-11(2)14-9-13(20-16-7-8-19-21-16)10-15(18(4,5)6)17(14)23-12(3)22/h7-11H,1-6H3,(H2,19,20,21)
InChIKeyQZNIXQVBHFHBID-UHFFFAOYSA-N
XLogP4.50
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 54.50
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-tert-butyl-6-propan-2-yl-4-(1H-pyrazol-5-ylamino)phenyl] acetate?
The IUPAC name of [2-tert-butyl-6-propan-2-yl-4-(1H-pyrazol-5-ylamino)phenyl] acetate (CID 54255179) is [2-tert-butyl-6-propan-2-yl-4-(1H-pyrazol-5-ylamino)phenyl] acetate.
What is the SMILES notation for [2-tert-butyl-6-propan-2-yl-4-(1H-pyrazol-5-ylamino)phenyl] acetate?
The canonical SMILES for [2-tert-butyl-6-propan-2-yl-4-(1H-pyrazol-5-ylamino)phenyl] acetate is CC(=O)Oc1c(C(C)C)cc(Nc2ccn[nH]2)cc1C(C)(C)C.
What is the InChIKey of [2-tert-butyl-6-propan-2-yl-4-(1H-pyrazol-5-ylamino)phenyl] acetate?
The InChIKey is QZNIXQVBHFHBID-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O2/c1-11(2)14-9-13(20-16-7-8-19-21-16)10-15(18(4,5)6)17(14)23-12(3)22/h7-11H,1-6H3,(H2,19,20,21).
What are the key properties of [2-tert-butyl-6-propan-2-yl-4-(1H-pyrazol-5-ylamino)phenyl] acetate?
[2-tert-butyl-6-propan-2-yl-4-(1H-pyrazol-5-ylamino)phenyl] acetate has a molecular weight of 315.42 g/mol, XLogP of 4.50, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-tert-butyl-6-propan-2-yl-4-(1H-pyrazol-5-ylamino)phenyl] acetate is sourced from PubChem (CID 54255179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).