5-(5-amino-1-methylpyrazol-3-yl)-2,4-difluorobenzoic acid

C11H9F2N3O2 — CID 117385186

IUPAC5-(5-amino-1-methylpyrazol-3-yl)-2,4-difluorobenzoic acid
SMILESCn1nc(-c2cc(C(=O)O)c(F)cc2F)cc1N
InChIInChI=1S/C11H9F2N3O2/c1-16-10(14)4-9(15-16)5-2-6(11(17)18)8(13)3-7(5)12/h2-4H,14H2,1H3,(H,17,18)
InChIKeyWVYYNYWFVHWOFU-UHFFFAOYSA-N
MW253.21 g/mol
LogP1.65
Rot. Bonds2

About 5-(5-amino-1-methylpyrazol-3-yl)-2,4-difluorobenzoic acid

5-(5-amino-1-methylpyrazol-3-yl)-2,4-difluorobenzoic acid (PubChem CID 117385186) has the molecular formula C11H9F2N3O2 and a molecular weight of 253.21 g/mol. Its IUPAC name is 5-(5-amino-1-methylpyrazol-3-yl)-2,4-difluorobenzoic acid.

Molecular Properties

Compound Name5-(5-amino-1-methylpyrazol-3-yl)-2,4-difluorobenzoic acid
PubChem CID117385186
Molecular FormulaC11H9F2N3O2
Molecular Weight253.21 g/mol
Exact Mass253.07
IUPAC Name5-(5-amino-1-methylpyrazol-3-yl)-2,4-difluorobenzoic acid
SMILESCn1nc(-c2cc(C(=O)O)c(F)cc2F)cc1N
InChIInChI=1S/C11H9F2N3O2/c1-16-10(14)4-9(15-16)5-2-6(11(17)18)8(13)3-7(5)12/h2-4H,14H2,1H3,(H,17,18)
InChIKeyWVYYNYWFVHWOFU-UHFFFAOYSA-N
XLogP1.65
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.21
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-methylpyrazol-5-amine
CID 117375477
3-(5-fluoro-1,2-dimethylindol-6-yl)-1-methylpyrazol-5-amine
CID 117399367
2-(5-amino-1-methylpyrazol-3-yl)-4-chloro-6-fluorophenol
CID 136952320
3-(4-chloro-2,3,5-trifluorophenyl)-1-methylpyrazol-5-amine
CID 115112010
3-(2-bromo-3,4-difluorophenyl)-1-methylpyrazol-5-amine
CID 117464618
2-(5-amino-1-methylpyrazol-3-yl)-6-fluoro-4-nitrophenol
CID 136942215
3-(5-amino-1-methylpyrazol-3-yl)-2-fluoro-5-methylphenol
CID 117315527
3-(5-ethyl-4-fluoro-2-methoxyphenyl)-1-methylpyrazol-5-amine
CID 117375997
3-(5-amino-1-methylpyrazol-3-yl)-5-bromobenzene-1,2-diol
CID 136931137
3-[2-(dimethylamino)-3-fluorophenyl]-1-methylpyrazol-5-amine
CID 115111981
2-(5-amino-1-methylpyrazol-3-yl)-6-bromo-4-ethylphenol
CID 137003447
3-(5-fluoro-3-methoxy-2,4-dimethylphenyl)-1-methylpyrazol-5-amine
CID 117376002

Frequently Asked Questions

What is the IUPAC name of 5-(5-amino-1-methylpyrazol-3-yl)-2,4-difluorobenzoic acid?
The IUPAC name of 5-(5-amino-1-methylpyrazol-3-yl)-2,4-difluorobenzoic acid (CID 117385186) is 5-(5-amino-1-methylpyrazol-3-yl)-2,4-difluorobenzoic acid.
What is the SMILES notation for 5-(5-amino-1-methylpyrazol-3-yl)-2,4-difluorobenzoic acid?
The canonical SMILES for 5-(5-amino-1-methylpyrazol-3-yl)-2,4-difluorobenzoic acid is Cn1nc(-c2cc(C(=O)O)c(F)cc2F)cc1N.
What is the InChIKey of 5-(5-amino-1-methylpyrazol-3-yl)-2,4-difluorobenzoic acid?
The InChIKey is WVYYNYWFVHWOFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F2N3O2/c1-16-10(14)4-9(15-16)5-2-6(11(17)18)8(13)3-7(5)12/h2-4H,14H2,1H3,(H,17,18).
What are the key properties of 5-(5-amino-1-methylpyrazol-3-yl)-2,4-difluorobenzoic acid?
5-(5-amino-1-methylpyrazol-3-yl)-2,4-difluorobenzoic acid has a molecular weight of 253.21 g/mol, XLogP of 1.65, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-amino-1-methylpyrazol-3-yl)-2,4-difluorobenzoic acid is sourced from PubChem (CID 117385186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).