2-[[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl-methylamino]methyl]benzoic acid

C19H18FN3O2 — CID 46998750

IUPAC2-[[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl-methylamino]methyl]benzoic acid
SMILESCN(Cc1ccccc1C(=O)O)Cc1cn[nH]c1-c1ccc(F)cc1
InChIInChI=1S/C19H18FN3O2/c1-23(11-14-4-2-3-5-17(14)19(24)25)12-15-10-21-22-18(15)13-6-8-16(20)9-7-13/h2-10H,11-12H2,1H3,(H,21,22)(H,24,25)
InChIKeyNXPXUFDCTMUATI-UHFFFAOYSA-N
MW339.37 g/mol
LogP3.55
Rot. Bonds6

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

2-[[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl-methylamino]methyl]benzoic acid (PubChem CID 46998750) has the molecular formula C19H18FN3O2 and a molecular weight of 339.37 g/mol. Its IUPAC name is 2-[[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl-methylamino]methyl]benzoic acid.

Molecular Properties

Compound Name2-[[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl-methylamino]methyl]benzoic acid
PubChem CID46998750
Molecular FormulaC19H18FN3O2
Molecular Weight339.37 g/mol
Exact Mass339.14
IUPAC Name2-[[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl-methylamino]methyl]benzoic acid
SMILESCN(Cc1ccccc1C(=O)O)Cc1cn[nH]c1-c1ccc(F)cc1
InChIInChI=1S/C19H18FN3O2/c1-23(11-14-4-2-3-5-17(14)19(24)25)12-15-10-21-22-18(15)13-6-8-16(20)9-7-13/h2-10H,11-12H2,1H3,(H,21,22)(H,24,25)
InChIKeyNXPXUFDCTMUATI-UHFFFAOYSA-N
XLogP3.55
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.37
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl-methylamino]methyl]benzoic acid?
The IUPAC name of 2-[[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl-methylamino]methyl]benzoic acid (CID 46998750) is 2-[[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl-methylamino]methyl]benzoic acid.
What is the SMILES notation for 2-[[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl-methylamino]methyl]benzoic acid?
The canonical SMILES for 2-[[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl-methylamino]methyl]benzoic acid is CN(Cc1ccccc1C(=O)O)Cc1cn[nH]c1-c1ccc(F)cc1.
What is the InChIKey of 2-[[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl-methylamino]methyl]benzoic acid?
The InChIKey is NXPXUFDCTMUATI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN3O2/c1-23(11-14-4-2-3-5-17(14)19(24)25)12-15-10-21-22-18(15)13-6-8-16(20)9-7-13/h2-10H,11-12H2,1H3,(H,21,22)(H,24,25).
What are the key properties of 2-[[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl-methylamino]methyl]benzoic acid?
2-[[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl-methylamino]methyl]benzoic acid has a molecular weight of 339.37 g/mol, XLogP of 3.55, 6 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]benzoic acid is sourced from PubChem (CID 46998750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).