2-[benzyl-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]amino]ethanol;oxalic acid

C21H22FN3O5 — CID 644634

IUPAC2-[benzyl-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]amino]ethanol;oxalic acid
SMILESO=C(O)C(=O)O.OCCN(Cc1ccccc1)Cc1cn[nH]c1-c1ccc(F)cc1
InChIInChI=1S/C19H20FN3O.C2H2O4/c20-18-8-6-16(7-9-18)19-17(12-21-22-19)14-23(10-11-24)13-15-4-2-1-3-5-15;3-1(4)2(5)6/h1-9,12,24H,10-11,13-14H2,(H,21,22);(H,3,4)(H,5,6)
InChIKeyLEDHOCUQTJENBD-UHFFFAOYSA-N
MW415.42 g/mol
LogP2.37
Rot. Bonds7

About 2-[benzyl-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]amino]ethanol;oxalic acid

2-[benzyl-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]amino]ethanol;oxalic acid (PubChem CID 644634) has the molecular formula C21H22FN3O5 and a molecular weight of 415.42 g/mol. Its IUPAC name is 2-[benzyl-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]amino]ethanol;oxalic acid.

Molecular Properties

Compound Name2-[benzyl-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]amino]ethanol;oxalic acid
PubChem CID644634
Molecular FormulaC21H22FN3O5
Molecular Weight415.42 g/mol
Exact Mass415.15
IUPAC Name2-[benzyl-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]amino]ethanol;oxalic acid
SMILESO=C(O)C(=O)O.OCCN(Cc1ccccc1)Cc1cn[nH]c1-c1ccc(F)cc1
InChIInChI=1S/C19H20FN3O.C2H2O4/c20-18-8-6-16(7-9-18)19-17(12-21-22-19)14-23(10-11-24)13-15-4-2-1-3-5-15;3-1(4)2(5)6/h1-9,12,24H,10-11,13-14H2,(H,21,22);(H,3,4)(H,5,6)
InChIKeyLEDHOCUQTJENBD-UHFFFAOYSA-N
XLogP2.37
TPSA126.75 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.42
LogP ≤ 52.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(5-Phenyl-1H-pyrazol-4-ylmethyl)-piperidine-4-carboxylic acid ethyl ester
CID 655847
2-(benzyl{[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}amino)ethanol
CID 644635
1-[3-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-hydroxyethanone
CID 56749718
N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-N-methyl-1-phenylmethanamine
CID 5107702
2-[[5-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl-propan-2-ylamino]ethanol
CID 25274451
2-[benzyl-[[5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]methyl]amino]ethanol
CID 25284048
2,2'-({[3-(1-naphthyl)-1H-pyrazol-4-yl]methyl}imino)diethanol
CID 42512809
3-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl-(2-phenylethyl)amino]propanamide
CID 46986819
[1-[[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl-methylamino]methyl]cyclopropyl]methanol
CID 56704883
2-[2-hydroxyethyl-[[5-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl]amino]ethanol
CID 70761088
1-[[5-(2-fluorophenyl)-1H-pyrazol-4-yl]-phenylmethyl]pyrrolidin-3-ol
CID 68434156
4-[[5-(2-fluorophenyl)-1H-pyrazol-4-yl]-phenylmethyl]morpholine
CID 68435647

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]amino]ethanol;oxalic acid?
The IUPAC name of 2-[benzyl-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]amino]ethanol;oxalic acid (CID 644634) is 2-[benzyl-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]amino]ethanol;oxalic acid.
What is the SMILES notation for 2-[benzyl-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]amino]ethanol;oxalic acid?
The canonical SMILES for 2-[benzyl-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]amino]ethanol;oxalic acid is O=C(O)C(=O)O.OCCN(Cc1ccccc1)Cc1cn[nH]c1-c1ccc(F)cc1.
What is the InChIKey of 2-[benzyl-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]amino]ethanol;oxalic acid?
The InChIKey is LEDHOCUQTJENBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN3O.C2H2O4/c20-18-8-6-16(7-9-18)19-17(12-21-22-19)14-23(10-11-24)13-15-4-2-1-3-5-15;3-1(4)2(5)6/h1-9,12,24H,10-11,13-14H2,(H,21,22);(H,3,4)(H,5,6).
What are the key properties of 2-[benzyl-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]amino]ethanol;oxalic acid?
2-[benzyl-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]amino]ethanol;oxalic acid has a molecular weight of 415.42 g/mol, XLogP of 2.37, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]amino]ethanol;oxalic acid is sourced from PubChem (CID 644634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).