2-amino-3-fluoro-6-[2-(1-methylpyrazol-3-yl)ethylamino]benzoic acid

C13H15FN4O2 — CID 106105322

IUPAC2-amino-3-fluoro-6-[2-(1-methylpyrazol-3-yl)ethylamino]benzoic acid
SMILESCn1ccc(CCNc2ccc(F)c(N)c2C(=O)O)n1
InChIInChI=1S/C13H15FN4O2/c1-18-7-5-8(17-18)4-6-16-10-3-2-9(14)12(15)11(10)13(19)20/h2-3,5,7,16H,4,6,15H2,1H3,(H,19,20)
InChIKeyLDSCYGVSDJMMPR-UHFFFAOYSA-N
MW278.29 g/mol
LogP1.49
Rot. Bonds5

About 2-amino-3-fluoro-6-[2-(1-methylpyrazol-3-yl)ethylamino]benzoic acid

2-amino-3-fluoro-6-[2-(1-methylpyrazol-3-yl)ethylamino]benzoic acid (PubChem CID 106105322) has the molecular formula C13H15FN4O2 and a molecular weight of 278.29 g/mol. Its IUPAC name is 2-amino-3-fluoro-6-[2-(1-methylpyrazol-3-yl)ethylamino]benzoic acid.

Molecular Properties

Compound Name2-amino-3-fluoro-6-[2-(1-methylpyrazol-3-yl)ethylamino]benzoic acid
PubChem CID106105322
Molecular FormulaC13H15FN4O2
Molecular Weight278.29 g/mol
Exact Mass278.12
IUPAC Name2-amino-3-fluoro-6-[2-(1-methylpyrazol-3-yl)ethylamino]benzoic acid
SMILESCn1ccc(CCNc2ccc(F)c(N)c2C(=O)O)n1
InChIInChI=1S/C13H15FN4O2/c1-18-7-5-8(17-18)4-6-16-10-3-2-9(14)12(15)11(10)13(19)20/h2-3,5,7,16H,4,6,15H2,1H3,(H,19,20)
InChIKeyLDSCYGVSDJMMPR-UHFFFAOYSA-N
XLogP1.49
TPSA93.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.29
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-amino-2-[2-(1-methylpyrazol-3-yl)ethylamino]benzoic acid
CID 106106257
3-methyl-4-[2-(1-methylpyrazol-3-yl)ethylamino]benzoic acid
CID 106105331
3-amino-2,4-difluoro-N-[2-(1-methylpyrazol-3-yl)ethyl]benzenesulfonamide
CID 106103901
5-amino-2-[2-(1-methylpyrazol-3-yl)ethylamino]benzamide
CID 106106264
5-amino-6-[2-(1-methylpyrazol-3-yl)ethylamino]pyridine-2-carboxylic acid
CID 106106239
2-amino-3-fluoro-6-[2-(3-methylbutoxy)ethylamino]benzoic acid
CID 83207505
4-amino-N-methyl-3-[2-(1-methylpyrazol-3-yl)ethylamino]benzamide
CID 106103991
2-amino-3-fluoro-6-(1-imidazol-1-ylpropan-2-ylamino)benzoic acid
CID 83214859
2-bromo-3-fluoro-4-[2-(1-methylpyrazol-3-yl)ethylamino]benzenecarbothioamide
CID 106105216
2-fluoro-6-[2-(1-methylpyrazol-3-yl)ethylamino]benzonitrile
CID 104626482
4-amino-N-ethyl-2-[2-(1-methylpyrazol-3-yl)ethylamino]benzamide
CID 106104018
2-[2-(1-methylpyrazol-3-yl)ethylamino]acetic acid
CID 106104698

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-fluoro-6-[2-(1-methylpyrazol-3-yl)ethylamino]benzoic acid?
The IUPAC name of 2-amino-3-fluoro-6-[2-(1-methylpyrazol-3-yl)ethylamino]benzoic acid (CID 106105322) is 2-amino-3-fluoro-6-[2-(1-methylpyrazol-3-yl)ethylamino]benzoic acid.
What is the SMILES notation for 2-amino-3-fluoro-6-[2-(1-methylpyrazol-3-yl)ethylamino]benzoic acid?
The canonical SMILES for 2-amino-3-fluoro-6-[2-(1-methylpyrazol-3-yl)ethylamino]benzoic acid is Cn1ccc(CCNc2ccc(F)c(N)c2C(=O)O)n1.
What is the InChIKey of 2-amino-3-fluoro-6-[2-(1-methylpyrazol-3-yl)ethylamino]benzoic acid?
The InChIKey is LDSCYGVSDJMMPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN4O2/c1-18-7-5-8(17-18)4-6-16-10-3-2-9(14)12(15)11(10)13(19)20/h2-3,5,7,16H,4,6,15H2,1H3,(H,19,20).
What are the key properties of 2-amino-3-fluoro-6-[2-(1-methylpyrazol-3-yl)ethylamino]benzoic acid?
2-amino-3-fluoro-6-[2-(1-methylpyrazol-3-yl)ethylamino]benzoic acid has a molecular weight of 278.29 g/mol, XLogP of 1.49, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-fluoro-6-[2-(1-methylpyrazol-3-yl)ethylamino]benzoic acid is sourced from PubChem (CID 106105322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).