2-fluoro-6-[(1-methylpyrazol-4-yl)methylamino]benzoic acid

C12H12FN3O2 — CID 79522275

IUPAC2-fluoro-6-[(1-methylpyrazol-4-yl)methylamino]benzoic acid
SMILESCn1cc(CNc2cccc(F)c2C(=O)O)cn1
InChIInChI=1S/C12H12FN3O2/c1-16-7-8(6-15-16)5-14-10-4-2-3-9(13)11(10)12(17)18/h2-4,6-7,14H,5H2,1H3,(H,17,18)
InChIKeyDZCJXFHPFYHBFL-UHFFFAOYSA-N
MW249.25 g/mol
LogP1.87
Rot. Bonds4

About 2-fluoro-6-[(1-methylpyrazol-4-yl)methylamino]benzoic acid

2-fluoro-6-[(1-methylpyrazol-4-yl)methylamino]benzoic acid (PubChem CID 79522275) has the molecular formula C12H12FN3O2 and a molecular weight of 249.25 g/mol. Its IUPAC name is 2-fluoro-6-[(1-methylpyrazol-4-yl)methylamino]benzoic acid.

Molecular Properties

Compound Name2-fluoro-6-[(1-methylpyrazol-4-yl)methylamino]benzoic acid
PubChem CID79522275
Molecular FormulaC12H12FN3O2
Molecular Weight249.25 g/mol
Exact Mass249.09
IUPAC Name2-fluoro-6-[(1-methylpyrazol-4-yl)methylamino]benzoic acid
SMILESCn1cc(CNc2cccc(F)c2C(=O)O)cn1
InChIInChI=1S/C12H12FN3O2/c1-16-7-8(6-15-16)5-14-10-4-2-3-9(13)11(10)12(17)18/h2-4,6-7,14H,5H2,1H3,(H,17,18)
InChIKeyDZCJXFHPFYHBFL-UHFFFAOYSA-N
XLogP1.87
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.25
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-fluoro-6-[(4-methylphenyl)methylamino]benzoic acid
CID 79522270
2-fluoro-6-[(3-fluorophenyl)methylamino]benzoic acid
CID 79522747
2-[(1-methylpyrazol-4-yl)methylamino]phenol
CID 19614710
2-methyl-2-[2-[(1-methylpyrazol-4-yl)methylamino]phenyl]propanoic acid
CID 82539391
3-[(1-methylpyrazol-4-yl)methylamino]-2-propan-2-yloxybenzoic acid
CID 166237731
2-ethyl-N-[(1-methylpyrazol-4-yl)methyl]aniline
CID 28600445
N,2-dimethyl-3-[(1-methylpyrazol-4-yl)methylamino]benzamide
CID 43734492
2-fluoro-6-(1-methylpyrazol-4-yl)benzoic acid
CID 114560297
2,3-dichloro-N-[(1-methylpyrazol-4-yl)methyl]aniline
CID 28774430
2-fluoro-6-(propylamino)benzoic acid
CID 79522268
2-ethylsulfonyl-N-[(1-methylpyrazol-4-yl)methyl]aniline
CID 43738150
N-[(1-methylpyrazol-4-yl)methyl]-2-(morpholin-4-ylmethyl)aniline;2,2,2-trifluoroacetic acid
CID 154885495

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[(1-methylpyrazol-4-yl)methylamino]benzoic acid?
The IUPAC name of 2-fluoro-6-[(1-methylpyrazol-4-yl)methylamino]benzoic acid (CID 79522275) is 2-fluoro-6-[(1-methylpyrazol-4-yl)methylamino]benzoic acid.
What is the SMILES notation for 2-fluoro-6-[(1-methylpyrazol-4-yl)methylamino]benzoic acid?
The canonical SMILES for 2-fluoro-6-[(1-methylpyrazol-4-yl)methylamino]benzoic acid is Cn1cc(CNc2cccc(F)c2C(=O)O)cn1.
What is the InChIKey of 2-fluoro-6-[(1-methylpyrazol-4-yl)methylamino]benzoic acid?
The InChIKey is DZCJXFHPFYHBFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3O2/c1-16-7-8(6-15-16)5-14-10-4-2-3-9(13)11(10)12(17)18/h2-4,6-7,14H,5H2,1H3,(H,17,18).
What are the key properties of 2-fluoro-6-[(1-methylpyrazol-4-yl)methylamino]benzoic acid?
2-fluoro-6-[(1-methylpyrazol-4-yl)methylamino]benzoic acid has a molecular weight of 249.25 g/mol, XLogP of 1.87, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-[(1-methylpyrazol-4-yl)methylamino]benzoic acid is sourced from PubChem (CID 79522275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).