3-methyl-4-[(1-phenylpyrazol-3-yl)methylamino]phenol

C17H17N3O — CID 83089922

IUPAC3-methyl-4-[(1-phenylpyrazol-3-yl)methylamino]phenol
SMILESCc1cc(O)ccc1NCc1ccn(-c2ccccc2)n1
InChIInChI=1S/C17H17N3O/c1-13-11-16(21)7-8-17(13)18-12-14-9-10-20(19-14)15-5-3-2-4-6-15/h2-11,18,21H,12H2,1H3
InChIKeyCMIJCYHBRLYXLQ-UHFFFAOYSA-N
MW279.34 g/mol
LogP3.50
Rot. Bonds4

About 3-methyl-4-[(1-phenylpyrazol-3-yl)methylamino]phenol

3-methyl-4-[(1-phenylpyrazol-3-yl)methylamino]phenol (PubChem CID 83089922) has the molecular formula C17H17N3O and a molecular weight of 279.34 g/mol. Its IUPAC name is 3-methyl-4-[(1-phenylpyrazol-3-yl)methylamino]phenol.

Molecular Properties

Compound Name3-methyl-4-[(1-phenylpyrazol-3-yl)methylamino]phenol
PubChem CID83089922
Molecular FormulaC17H17N3O
Molecular Weight279.34 g/mol
Exact Mass279.14
IUPAC Name3-methyl-4-[(1-phenylpyrazol-3-yl)methylamino]phenol
SMILESCc1cc(O)ccc1NCc1ccn(-c2ccccc2)n1
InChIInChI=1S/C17H17N3O/c1-13-11-16(21)7-8-17(13)18-12-14-9-10-20(19-14)15-5-3-2-4-6-15/h2-11,18,21H,12H2,1H3
InChIKeyCMIJCYHBRLYXLQ-UHFFFAOYSA-N
XLogP3.50
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 53.50
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 3-methyl-4-[(1-phenylpyrazol-3-yl)methylamino]phenol?
The IUPAC name of 3-methyl-4-[(1-phenylpyrazol-3-yl)methylamino]phenol (CID 83089922) is 3-methyl-4-[(1-phenylpyrazol-3-yl)methylamino]phenol.
What is the SMILES notation for 3-methyl-4-[(1-phenylpyrazol-3-yl)methylamino]phenol?
The canonical SMILES for 3-methyl-4-[(1-phenylpyrazol-3-yl)methylamino]phenol is Cc1cc(O)ccc1NCc1ccn(-c2ccccc2)n1.
What is the InChIKey of 3-methyl-4-[(1-phenylpyrazol-3-yl)methylamino]phenol?
The InChIKey is CMIJCYHBRLYXLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O/c1-13-11-16(21)7-8-17(13)18-12-14-9-10-20(19-14)15-5-3-2-4-6-15/h2-11,18,21H,12H2,1H3.
What are the key properties of 3-methyl-4-[(1-phenylpyrazol-3-yl)methylamino]phenol?
3-methyl-4-[(1-phenylpyrazol-3-yl)methylamino]phenol has a molecular weight of 279.34 g/mol, XLogP of 3.50, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[(1-phenylpyrazol-3-yl)methylamino]phenol is sourced from PubChem (CID 83089922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).