4-[(3-tert-butyl-1-methylpyrazol-4-yl)methylamino]phenol

C15H21N3O — CID 83089718

IUPAC4-[(3-tert-butyl-1-methylpyrazol-4-yl)methylamino]phenol
SMILESCn1cc(CNc2ccc(O)cc2)c(C(C)(C)C)n1
InChIInChI=1S/C15H21N3O/c1-15(2,3)14-11(10-18(4)17-14)9-16-12-5-7-13(19)8-6-12/h5-8,10,16,19H,9H2,1-4H3
InChIKeyBNPORSBXXSRJFP-UHFFFAOYSA-N
MW259.35 g/mol
LogP3.04
Rot. Bonds3

About 4-[(3-tert-butyl-1-methylpyrazol-4-yl)methylamino]phenol

4-[(3-tert-butyl-1-methylpyrazol-4-yl)methylamino]phenol (PubChem CID 83089718) has the molecular formula C15H21N3O and a molecular weight of 259.35 g/mol. Its IUPAC name is 4-[(3-tert-butyl-1-methylpyrazol-4-yl)methylamino]phenol.

Molecular Properties

Compound Name4-[(3-tert-butyl-1-methylpyrazol-4-yl)methylamino]phenol
PubChem CID83089718
Molecular FormulaC15H21N3O
Molecular Weight259.35 g/mol
Exact Mass259.17
IUPAC Name4-[(3-tert-butyl-1-methylpyrazol-4-yl)methylamino]phenol
SMILESCn1cc(CNc2ccc(O)cc2)c(C(C)(C)C)n1
InChIInChI=1S/C15H21N3O/c1-15(2,3)14-11(10-18(4)17-14)9-16-12-5-7-13(19)8-6-12/h5-8,10,16,19H,9H2,1-4H3
InChIKeyBNPORSBXXSRJFP-UHFFFAOYSA-N
XLogP3.04
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-tert-butyl-1-methylpyrazol-4-yl)methylamino]phenol?
The IUPAC name of 4-[(3-tert-butyl-1-methylpyrazol-4-yl)methylamino]phenol (CID 83089718) is 4-[(3-tert-butyl-1-methylpyrazol-4-yl)methylamino]phenol.
What is the SMILES notation for 4-[(3-tert-butyl-1-methylpyrazol-4-yl)methylamino]phenol?
The canonical SMILES for 4-[(3-tert-butyl-1-methylpyrazol-4-yl)methylamino]phenol is Cn1cc(CNc2ccc(O)cc2)c(C(C)(C)C)n1.
What is the InChIKey of 4-[(3-tert-butyl-1-methylpyrazol-4-yl)methylamino]phenol?
The InChIKey is BNPORSBXXSRJFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O/c1-15(2,3)14-11(10-18(4)17-14)9-16-12-5-7-13(19)8-6-12/h5-8,10,16,19H,9H2,1-4H3.
What are the key properties of 4-[(3-tert-butyl-1-methylpyrazol-4-yl)methylamino]phenol?
4-[(3-tert-butyl-1-methylpyrazol-4-yl)methylamino]phenol has a molecular weight of 259.35 g/mol, XLogP of 3.04, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-tert-butyl-1-methylpyrazol-4-yl)methylamino]phenol is sourced from PubChem (CID 83089718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).