2-[[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl-methylamino]methyl]-6-methylphenol

C19H20FN3O — CID 46983936

IUPAC2-[[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl-methylamino]methyl]-6-methylphenol
SMILESCc1cccc(CN(C)Cc2cn[nH]c2-c2ccc(F)cc2)c1O
InChIInChI=1S/C19H20FN3O/c1-13-4-3-5-15(19(13)24)11-23(2)12-16-10-21-22-18(16)14-6-8-17(20)9-7-14/h3-10,24H,11-12H2,1-2H3,(H,21,22)
InChIKeyVAJXGXPKAHSJJT-UHFFFAOYSA-N
MW325.39 g/mol
LogP3.86
Rot. Bonds5

About 2-[[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl-methylamino]methyl]-6-methylphenol

2-[[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl-methylamino]methyl]-6-methylphenol (PubChem CID 46983936) has the molecular formula C19H20FN3O and a molecular weight of 325.39 g/mol. Its IUPAC name is 2-[[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl-methylamino]methyl]-6-methylphenol.

Molecular Properties

Compound Name2-[[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl-methylamino]methyl]-6-methylphenol
PubChem CID46983936
Molecular FormulaC19H20FN3O
Molecular Weight325.39 g/mol
Exact Mass325.16
IUPAC Name2-[[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl-methylamino]methyl]-6-methylphenol
SMILESCc1cccc(CN(C)Cc2cn[nH]c2-c2ccc(F)cc2)c1O
InChIInChI=1S/C19H20FN3O/c1-13-4-3-5-15(19(13)24)11-23(2)12-16-10-21-22-18(16)14-6-8-17(20)9-7-14/h3-10,24H,11-12H2,1-2H3,(H,21,22)
InChIKeyVAJXGXPKAHSJJT-UHFFFAOYSA-N
XLogP3.86
TPSA52.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl-methylamino]methyl]-6-methylphenol?
The IUPAC name of 2-[[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl-methylamino]methyl]-6-methylphenol (CID 46983936) is 2-[[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl-methylamino]methyl]-6-methylphenol.
What is the SMILES notation for 2-[[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl-methylamino]methyl]-6-methylphenol?
The canonical SMILES for 2-[[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl-methylamino]methyl]-6-methylphenol is Cc1cccc(CN(C)Cc2cn[nH]c2-c2ccc(F)cc2)c1O.
What is the InChIKey of 2-[[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl-methylamino]methyl]-6-methylphenol?
The InChIKey is VAJXGXPKAHSJJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN3O/c1-13-4-3-5-15(19(13)24)11-23(2)12-16-10-21-22-18(16)14-6-8-17(20)9-7-14/h3-10,24H,11-12H2,1-2H3,(H,21,22).
What are the key properties of 2-[[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl-methylamino]methyl]-6-methylphenol?
2-[[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl-methylamino]methyl]-6-methylphenol has a molecular weight of 325.39 g/mol, XLogP of 3.86, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl-methylamino]methyl]-6-methylphenol is sourced from PubChem (CID 46983936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).