5-fluoro-2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]benzoic acid

C13H14FN3O2 — CID 61442384

IUPAC5-fluoro-2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]benzoic acid
SMILESCN(Cc1cnn(C)c1)c1ccc(F)cc1C(=O)O
InChIInChI=1S/C13H14FN3O2/c1-16(7-9-6-15-17(2)8-9)12-4-3-10(14)5-11(12)13(18)19/h3-6,8H,7H2,1-2H3,(H,18,19)
InChIKeyPFGVUDFDRYUQAQ-UHFFFAOYSA-N
MW263.27 g/mol
LogP1.89
Rot. Bonds4

About 5-fluoro-2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]benzoic acid

5-fluoro-2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]benzoic acid (PubChem CID 61442384) has the molecular formula C13H14FN3O2 and a molecular weight of 263.27 g/mol. Its IUPAC name is 5-fluoro-2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]benzoic acid.

Molecular Properties

Compound Name5-fluoro-2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]benzoic acid
PubChem CID61442384
Molecular FormulaC13H14FN3O2
Molecular Weight263.27 g/mol
Exact Mass263.11
IUPAC Name5-fluoro-2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]benzoic acid
SMILESCN(Cc1cnn(C)c1)c1ccc(F)cc1C(=O)O
InChIInChI=1S/C13H14FN3O2/c1-16(7-9-6-15-17(2)8-9)12-4-3-10(14)5-11(12)13(18)19/h3-6,8H,7H2,1-2H3,(H,18,19)
InChIKeyPFGVUDFDRYUQAQ-UHFFFAOYSA-N
XLogP1.89
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.27
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-fluoro-N-methyl-2-[1-(methylamino)ethyl]-N-[(1-methylpyrazol-4-yl)methyl]aniline
CID 61442129
2-(2-aminopropyl)-4-fluoro-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]aniline
CID 63815488
2-amino-4-fluoro-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]benzamide
CID 63110187
5-fluoro-2-[methyl(2-pyrrolidin-1-ylethyl)amino]benzoic acid
CID 63207861
4-(aminomethyl)-2-fluoro-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]aniline
CID 61438186
1-[2-fluoro-6-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]phenyl]ethanone
CID 60678097
1-(4-fluorophenyl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]methanamine
CID 22196060
2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid
CID 62702878
6-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]pyridazine-3-carboxylic acid
CID 61440138
1-(2,5-difluorophenyl)-3-(1-methylpyrazol-4-yl)propan-1-one
CID 103007457
2-amino-5-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]pyridine-4-carboxamide
CID 114194907
1-(3-fluorophenyl)-3-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]propan-1-one
CID 62643371

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]benzoic acid?
The IUPAC name of 5-fluoro-2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]benzoic acid (CID 61442384) is 5-fluoro-2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]benzoic acid.
What is the SMILES notation for 5-fluoro-2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]benzoic acid?
The canonical SMILES for 5-fluoro-2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]benzoic acid is CN(Cc1cnn(C)c1)c1ccc(F)cc1C(=O)O.
What is the InChIKey of 5-fluoro-2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]benzoic acid?
The InChIKey is PFGVUDFDRYUQAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O2/c1-16(7-9-6-15-17(2)8-9)12-4-3-10(14)5-11(12)13(18)19/h3-6,8H,7H2,1-2H3,(H,18,19).
What are the key properties of 5-fluoro-2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]benzoic acid?
5-fluoro-2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]benzoic acid has a molecular weight of 263.27 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]benzoic acid is sourced from PubChem (CID 61442384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).