4-[[(1,5-dimethylpyrazol-3-yl)amino]methyl]-2-fluorobenzoic acid

C13H14FN3O2 — CID 114253713

IUPAC4-[[(1,5-dimethylpyrazol-3-yl)amino]methyl]-2-fluorobenzoic acid
SMILESCc1cc(NCc2ccc(C(=O)O)c(F)c2)nn1C
InChIInChI=1S/C13H14FN3O2/c1-8-5-12(16-17(8)2)15-7-9-3-4-10(13(18)19)11(14)6-9/h3-6H,7H2,1-2H3,(H,15,16)(H,18,19)
InChIKeyCLGQRBWLSJOCRR-UHFFFAOYSA-N
MW263.27 g/mol
LogP2.18
Rot. Bonds4

About 4-[[(1,5-dimethylpyrazol-3-yl)amino]methyl]-2-fluorobenzoic acid

4-[[(1,5-dimethylpyrazol-3-yl)amino]methyl]-2-fluorobenzoic acid (PubChem CID 114253713) has the molecular formula C13H14FN3O2 and a molecular weight of 263.27 g/mol. Its IUPAC name is 4-[[(1,5-dimethylpyrazol-3-yl)amino]methyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[[(1,5-dimethylpyrazol-3-yl)amino]methyl]-2-fluorobenzoic acid
PubChem CID114253713
Molecular FormulaC13H14FN3O2
Molecular Weight263.27 g/mol
Exact Mass263.11
IUPAC Name4-[[(1,5-dimethylpyrazol-3-yl)amino]methyl]-2-fluorobenzoic acid
SMILESCc1cc(NCc2ccc(C(=O)O)c(F)c2)nn1C
InChIInChI=1S/C13H14FN3O2/c1-8-5-12(16-17(8)2)15-7-9-3-4-10(13(18)19)11(14)6-9/h3-6H,7H2,1-2H3,(H,15,16)(H,18,19)
InChIKeyCLGQRBWLSJOCRR-UHFFFAOYSA-N
XLogP2.18
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.27
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3-fluoro-4-methoxyphenyl)methyl]-1,5-dimethylpyrazol-3-amine
CID 113290173
4-[(2,6-dibromo-4-methylanilino)methyl]-2-fluorobenzoic acid
CID 106699671
N-[(3-amino-4-chlorophenyl)methyl]-1,5-dimethylpyrazol-3-amine
CID 114253659
4-[[(1,5-dimethylpyrazol-3-yl)amino]methyl]-2-methoxyphenol;hydrochloride
CID 126965279
2-fluoro-4-[(2-fluoroanilino)methyl]benzoic acid
CID 106699613
2-fluoro-4-[[(3-hydroxy-2-methylbutan-2-yl)amino]methyl]benzoic acid
CID 106700498
2,4-difluoro-5-[(3-fluoro-4-methylphenyl)methylamino]benzoic acid
CID 63646043
2-fluoro-4-[(3-pyrazol-1-ylpropylamino)methyl]benzoic acid
CID 106700408
4-[[(1,5-dimethylpyrazol-3-yl)amino]methyl]benzene-1,3-diol
CID 19627587
4-[(3-ethylanilino)methyl]-2-fluorobenzoic acid
CID 106699642
2-fluoro-4-[[(4-methyl-3-pyridinyl)methylamino]methyl]benzoic acid
CID 106700569
2-fluoro-4-[[(3-fluorophenyl)methylamino]methyl]benzoic acid
CID 106699660

Frequently Asked Questions

What is the IUPAC name of 4-[[(1,5-dimethylpyrazol-3-yl)amino]methyl]-2-fluorobenzoic acid?
The IUPAC name of 4-[[(1,5-dimethylpyrazol-3-yl)amino]methyl]-2-fluorobenzoic acid (CID 114253713) is 4-[[(1,5-dimethylpyrazol-3-yl)amino]methyl]-2-fluorobenzoic acid.
What is the SMILES notation for 4-[[(1,5-dimethylpyrazol-3-yl)amino]methyl]-2-fluorobenzoic acid?
The canonical SMILES for 4-[[(1,5-dimethylpyrazol-3-yl)amino]methyl]-2-fluorobenzoic acid is Cc1cc(NCc2ccc(C(=O)O)c(F)c2)nn1C.
What is the InChIKey of 4-[[(1,5-dimethylpyrazol-3-yl)amino]methyl]-2-fluorobenzoic acid?
The InChIKey is CLGQRBWLSJOCRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O2/c1-8-5-12(16-17(8)2)15-7-9-3-4-10(13(18)19)11(14)6-9/h3-6H,7H2,1-2H3,(H,15,16)(H,18,19).
What are the key properties of 4-[[(1,5-dimethylpyrazol-3-yl)amino]methyl]-2-fluorobenzoic acid?
4-[[(1,5-dimethylpyrazol-3-yl)amino]methyl]-2-fluorobenzoic acid has a molecular weight of 263.27 g/mol, XLogP of 2.18, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1,5-dimethylpyrazol-3-yl)amino]methyl]-2-fluorobenzoic acid is sourced from PubChem (CID 114253713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).