4-(4-fluorophenyl)-2-[[methyl(1H-pyrazol-5-ylmethyl)amino]methyl]phenol

C18H18FN3O — CID 28634853

IUPAC4-(4-fluorophenyl)-2-[[methyl(1H-pyrazol-5-ylmethyl)amino]methyl]phenol
SMILESCN(Cc1ccn[nH]1)Cc1cc(-c2ccc(F)cc2)ccc1O
InChIInChI=1S/C18H18FN3O/c1-22(12-17-8-9-20-21-17)11-15-10-14(4-7-18(15)23)13-2-5-16(19)6-3-13/h2-10,23H,11-12H2,1H3,(H,20,21)
InChIKeyKGBYNQUEOSUBIY-UHFFFAOYSA-N
MW311.36 g/mol
LogP3.55
Rot. Bonds5

About 4-(4-fluorophenyl)-2-[[methyl(1H-pyrazol-5-ylmethyl)amino]methyl]phenol

4-(4-fluorophenyl)-2-[[methyl(1H-pyrazol-5-ylmethyl)amino]methyl]phenol (PubChem CID 28634853) has the molecular formula C18H18FN3O and a molecular weight of 311.36 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-2-[[methyl(1H-pyrazol-5-ylmethyl)amino]methyl]phenol.

Molecular Properties

Compound Name4-(4-fluorophenyl)-2-[[methyl(1H-pyrazol-5-ylmethyl)amino]methyl]phenol
PubChem CID28634853
Molecular FormulaC18H18FN3O
Molecular Weight311.36 g/mol
Exact Mass311.14
IUPAC Name4-(4-fluorophenyl)-2-[[methyl(1H-pyrazol-5-ylmethyl)amino]methyl]phenol
SMILESCN(Cc1ccn[nH]1)Cc1cc(-c2ccc(F)cc2)ccc1O
InChIInChI=1S/C18H18FN3O/c1-22(12-17-8-9-20-21-17)11-15-10-14(4-7-18(15)23)13-2-5-16(19)6-3-13/h2-10,23H,11-12H2,1H3,(H,20,21)
InChIKeyKGBYNQUEOSUBIY-UHFFFAOYSA-N
XLogP3.55
TPSA52.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 53.55
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 4-(4-fluorophenyl)-2-[[methyl(1H-pyrazol-5-ylmethyl)amino]methyl]phenol?
The IUPAC name of 4-(4-fluorophenyl)-2-[[methyl(1H-pyrazol-5-ylmethyl)amino]methyl]phenol (CID 28634853) is 4-(4-fluorophenyl)-2-[[methyl(1H-pyrazol-5-ylmethyl)amino]methyl]phenol.
What is the SMILES notation for 4-(4-fluorophenyl)-2-[[methyl(1H-pyrazol-5-ylmethyl)amino]methyl]phenol?
The canonical SMILES for 4-(4-fluorophenyl)-2-[[methyl(1H-pyrazol-5-ylmethyl)amino]methyl]phenol is CN(Cc1ccn[nH]1)Cc1cc(-c2ccc(F)cc2)ccc1O.
What is the InChIKey of 4-(4-fluorophenyl)-2-[[methyl(1H-pyrazol-5-ylmethyl)amino]methyl]phenol?
The InChIKey is KGBYNQUEOSUBIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3O/c1-22(12-17-8-9-20-21-17)11-15-10-14(4-7-18(15)23)13-2-5-16(19)6-3-13/h2-10,23H,11-12H2,1H3,(H,20,21).
What are the key properties of 4-(4-fluorophenyl)-2-[[methyl(1H-pyrazol-5-ylmethyl)amino]methyl]phenol?
4-(4-fluorophenyl)-2-[[methyl(1H-pyrazol-5-ylmethyl)amino]methyl]phenol has a molecular weight of 311.36 g/mol, XLogP of 3.55, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-2-[[methyl(1H-pyrazol-5-ylmethyl)amino]methyl]phenol is sourced from PubChem (CID 28634853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).