2,3-difluoro-4-[2-(1-methylpyrazol-4-yl)ethylamino]benzoic acid

C13H13F2N3O2 — CID 80688629

IUPAC2,3-difluoro-4-[2-(1-methylpyrazol-4-yl)ethylamino]benzoic acid
SMILESCn1cc(CCNc2ccc(C(=O)O)c(F)c2F)cn1
InChIInChI=1S/C13H13F2N3O2/c1-18-7-8(6-17-18)4-5-16-10-3-2-9(13(19)20)11(14)12(10)15/h2-3,6-7,16H,4-5H2,1H3,(H,19,20)
InChIKeyGJOKIOHVNYWMDF-UHFFFAOYSA-N
MW281.26 g/mol
LogP2.05
Rot. Bonds5

About 2,3-difluoro-4-[2-(1-methylpyrazol-4-yl)ethylamino]benzoic acid

2,3-difluoro-4-[2-(1-methylpyrazol-4-yl)ethylamino]benzoic acid (PubChem CID 80688629) has the molecular formula C13H13F2N3O2 and a molecular weight of 281.26 g/mol. Its IUPAC name is 2,3-difluoro-4-[2-(1-methylpyrazol-4-yl)ethylamino]benzoic acid.

Molecular Properties

Compound Name2,3-difluoro-4-[2-(1-methylpyrazol-4-yl)ethylamino]benzoic acid
PubChem CID80688629
Molecular FormulaC13H13F2N3O2
Molecular Weight281.26 g/mol
Exact Mass281.10
IUPAC Name2,3-difluoro-4-[2-(1-methylpyrazol-4-yl)ethylamino]benzoic acid
SMILESCn1cc(CCNc2ccc(C(=O)O)c(F)c2F)cn1
InChIInChI=1S/C13H13F2N3O2/c1-18-7-8(6-17-18)4-5-16-10-3-2-9(13(19)20)11(14)12(10)15/h2-3,6-7,16H,4-5H2,1H3,(H,19,20)
InChIKeyGJOKIOHVNYWMDF-UHFFFAOYSA-N
XLogP2.05
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.26
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-(1-methylpyrazol-4-yl)ethylamino]pyridazine-4-carboxylic acid
CID 80686824
3-amino-2-[2-(1-methylpyrazol-4-yl)ethylamino]benzoic acid
CID 112579297
4-fluoro-2-methoxy-N-[2-(1-methylpyrazol-4-yl)ethyl]aniline
CID 113240613
4-fluoro-N-[2-(1-methylpyrazol-4-yl)ethyl]-2-(trifluoromethylsulfonyl)aniline
CID 133283529
4-[2-(azepan-1-yl)ethylamino]-2,3-difluorobenzoic acid
CID 79834671
5-fluoro-N-[2-(1-methylpyrazol-4-yl)ethyl]pyridin-2-amine
CID 80689197
4-bromo-2-fluoro-N-[2-(1-methylpyrazol-4-yl)ethyl]aniline
CID 103688584
4-fluoro-2-iodo-N-[2-(1-methylpyrazol-4-yl)ethyl]aniline
CID 103734755
4-amino-N-methyl-2-[2-(1-methylpyrazol-4-yl)ethylamino]benzamide
CID 80681461
1-methyl-5-[[2-(1-methylpyrazol-4-yl)ethylamino]methyl]pyrazole-4-carboxylic acid
CID 116631405
3-amino-4-[2-(1-methylpyrazol-4-yl)ethylamino]benzamide
CID 80680600
4-[(1,5-dimethylpyrazol-4-yl)methylamino]-2,3-difluorobenzoic acid
CID 106042688

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-4-[2-(1-methylpyrazol-4-yl)ethylamino]benzoic acid?
The IUPAC name of 2,3-difluoro-4-[2-(1-methylpyrazol-4-yl)ethylamino]benzoic acid (CID 80688629) is 2,3-difluoro-4-[2-(1-methylpyrazol-4-yl)ethylamino]benzoic acid.
What is the SMILES notation for 2,3-difluoro-4-[2-(1-methylpyrazol-4-yl)ethylamino]benzoic acid?
The canonical SMILES for 2,3-difluoro-4-[2-(1-methylpyrazol-4-yl)ethylamino]benzoic acid is Cn1cc(CCNc2ccc(C(=O)O)c(F)c2F)cn1.
What is the InChIKey of 2,3-difluoro-4-[2-(1-methylpyrazol-4-yl)ethylamino]benzoic acid?
The InChIKey is GJOKIOHVNYWMDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2N3O2/c1-18-7-8(6-17-18)4-5-16-10-3-2-9(13(19)20)11(14)12(10)15/h2-3,6-7,16H,4-5H2,1H3,(H,19,20).
What are the key properties of 2,3-difluoro-4-[2-(1-methylpyrazol-4-yl)ethylamino]benzoic acid?
2,3-difluoro-4-[2-(1-methylpyrazol-4-yl)ethylamino]benzoic acid has a molecular weight of 281.26 g/mol, XLogP of 2.05, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-4-[2-(1-methylpyrazol-4-yl)ethylamino]benzoic acid is sourced from PubChem (CID 80688629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).