3-[[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl-methylamino]methyl]phenol

C18H18FN3O — CID 46998465

IUPAC3-[[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl-methylamino]methyl]phenol
SMILESCN(Cc1cccc(O)c1)Cc1cn[nH]c1-c1ccc(F)cc1
InChIInChI=1S/C18H18FN3O/c1-22(11-13-3-2-4-17(23)9-13)12-15-10-20-21-18(15)14-5-7-16(19)8-6-14/h2-10,23H,11-12H2,1H3,(H,20,21)
InChIKeyPRCSPNPVFIUVIS-UHFFFAOYSA-N
MW311.36 g/mol
LogP3.55
Rot. Bonds5

About 3-[[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl-methylamino]methyl]phenol

3-[[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl-methylamino]methyl]phenol (PubChem CID 46998465) has the molecular formula C18H18FN3O and a molecular weight of 311.36 g/mol. Its IUPAC name is 3-[[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl-methylamino]methyl]phenol.

Molecular Properties

Compound Name3-[[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl-methylamino]methyl]phenol
PubChem CID46998465
Molecular FormulaC18H18FN3O
Molecular Weight311.36 g/mol
Exact Mass311.14
IUPAC Name3-[[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl-methylamino]methyl]phenol
SMILESCN(Cc1cccc(O)c1)Cc1cn[nH]c1-c1ccc(F)cc1
InChIInChI=1S/C18H18FN3O/c1-22(11-13-3-2-4-17(23)9-13)12-15-10-20-21-18(15)14-5-7-16(19)8-6-14/h2-10,23H,11-12H2,1H3,(H,20,21)
InChIKeyPRCSPNPVFIUVIS-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

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Frequently Asked Questions

What is the IUPAC name of 3-[[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl-methylamino]methyl]phenol?
The IUPAC name of 3-[[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl-methylamino]methyl]phenol (CID 46998465) is 3-[[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl-methylamino]methyl]phenol.
What is the SMILES notation for 3-[[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl-methylamino]methyl]phenol?
The canonical SMILES for 3-[[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl-methylamino]methyl]phenol is CN(Cc1cccc(O)c1)Cc1cn[nH]c1-c1ccc(F)cc1.
What is the InChIKey of 3-[[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl-methylamino]methyl]phenol?
The InChIKey is PRCSPNPVFIUVIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3O/c1-22(11-13-3-2-4-17(23)9-13)12-15-10-20-21-18(15)14-5-7-16(19)8-6-14/h2-10,23H,11-12H2,1H3,(H,20,21).
What are the key properties of 3-[[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl-methylamino]methyl]phenol?
3-[[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl-methylamino]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 3-[[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl-methylamino]methyl]phenol is sourced from PubChem (CID 46998465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).