2-fluoro-4-[(3-pyrazol-1-ylpropylamino)methyl]benzoic acid

C14H16FN3O2 — CID 106700408

IUPAC2-fluoro-4-[(3-pyrazol-1-ylpropylamino)methyl]benzoic acid
SMILESO=C(O)c1ccc(CNCCCn2cccn2)cc1F
InChIInChI=1S/C14H16FN3O2/c15-13-9-11(3-4-12(13)14(19)20)10-16-5-1-7-18-8-2-6-17-18/h2-4,6,8-9,16H,1,5,7,10H2,(H,19,20)
InChIKeyOAMYEJMMLIYQQN-UHFFFAOYSA-N
MW277.30 g/mol
LogP1.90
Rot. Bonds7

About 2-fluoro-4-[(3-pyrazol-1-ylpropylamino)methyl]benzoic acid

2-fluoro-4-[(3-pyrazol-1-ylpropylamino)methyl]benzoic acid (PubChem CID 106700408) has the molecular formula C14H16FN3O2 and a molecular weight of 277.30 g/mol. Its IUPAC name is 2-fluoro-4-[(3-pyrazol-1-ylpropylamino)methyl]benzoic acid.

Molecular Properties

Compound Name2-fluoro-4-[(3-pyrazol-1-ylpropylamino)methyl]benzoic acid
PubChem CID106700408
Molecular FormulaC14H16FN3O2
Molecular Weight277.30 g/mol
Exact Mass277.12
IUPAC Name2-fluoro-4-[(3-pyrazol-1-ylpropylamino)methyl]benzoic acid
SMILESO=C(O)c1ccc(CNCCCn2cccn2)cc1F
InChIInChI=1S/C14H16FN3O2/c15-13-9-11(3-4-12(13)14(19)20)10-16-5-1-7-18-8-2-6-17-18/h2-4,6,8-9,16H,1,5,7,10H2,(H,19,20)
InChIKeyOAMYEJMMLIYQQN-UHFFFAOYSA-N
XLogP1.90
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.30
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-fluorophenyl)methyl]-4-pyrazol-1-ylbutan-1-amine
CID 155449267
N-methyl-4-[(3-pyrazol-1-ylpropylamino)methyl]benzamide
CID 115592031
4-[(3-pyrazol-1-ylpropylamino)methyl]pyrimidine-5-carboxylic acid
CID 103263433
2-methoxy-5-[(3-pyrazol-1-ylpropylamino)methyl]phenol
CID 86812024
N-(isoquinolin-6-ylmethyl)-3-pyrazol-1-ylpropan-1-amine
CID 107038897
2-[4-[(3-pyrazol-1-ylpropylamino)methyl]phenoxy]acetamide
CID 115592036
2-fluoro-4-[(3,3,3-trifluoropropylamino)methyl]benzoic acid
CID 106700026
4-[(2-ethoxyethylamino)methyl]-2-fluorobenzoic acid
CID 106699446
3-pyrazol-1-yl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]propan-1-amine
CID 115580174
2-fluoro-4-[[(3-fluorophenyl)methylamino]methyl]benzoic acid
CID 106699660
N-[[3-fluoro-4-(2-pyrazol-1-ylethoxy)phenyl]methyl]ethanamine
CID 107686809
2-fluoro-4-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]benzoic acid
CID 114187851

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[(3-pyrazol-1-ylpropylamino)methyl]benzoic acid?
The IUPAC name of 2-fluoro-4-[(3-pyrazol-1-ylpropylamino)methyl]benzoic acid (CID 106700408) is 2-fluoro-4-[(3-pyrazol-1-ylpropylamino)methyl]benzoic acid.
What is the SMILES notation for 2-fluoro-4-[(3-pyrazol-1-ylpropylamino)methyl]benzoic acid?
The canonical SMILES for 2-fluoro-4-[(3-pyrazol-1-ylpropylamino)methyl]benzoic acid is O=C(O)c1ccc(CNCCCn2cccn2)cc1F.
What is the InChIKey of 2-fluoro-4-[(3-pyrazol-1-ylpropylamino)methyl]benzoic acid?
The InChIKey is OAMYEJMMLIYQQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3O2/c15-13-9-11(3-4-12(13)14(19)20)10-16-5-1-7-18-8-2-6-17-18/h2-4,6,8-9,16H,1,5,7,10H2,(H,19,20).
What are the key properties of 2-fluoro-4-[(3-pyrazol-1-ylpropylamino)methyl]benzoic acid?
2-fluoro-4-[(3-pyrazol-1-ylpropylamino)methyl]benzoic acid has a molecular weight of 277.30 g/mol, XLogP of 1.90, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[(3-pyrazol-1-ylpropylamino)methyl]benzoic acid is sourced from PubChem (CID 106700408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).