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

C13H16N4O2 — CID 112579297

IUPAC3-amino-2-[2-(1-methylpyrazol-4-yl)ethylamino]benzoic acid
SMILESCn1cc(CCNc2c(N)cccc2C(=O)O)cn1
InChIInChI=1S/C13H16N4O2/c1-17-8-9(7-16-17)5-6-15-12-10(13(18)19)3-2-4-11(12)14/h2-4,7-8,15H,5-6,14H2,1H3,(H,18,19)
InChIKeyWENAJFQMWKYUMR-UHFFFAOYSA-N
MW260.30 g/mol
LogP1.36
Rot. Bonds5

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

3-amino-2-[2-(1-methylpyrazol-4-yl)ethylamino]benzoic acid (PubChem CID 112579297) has the molecular formula C13H16N4O2 and a molecular weight of 260.30 g/mol. Its IUPAC name is 3-amino-2-[2-(1-methylpyrazol-4-yl)ethylamino]benzoic acid.

Molecular Properties

Compound Name3-amino-2-[2-(1-methylpyrazol-4-yl)ethylamino]benzoic acid
PubChem CID112579297
Molecular FormulaC13H16N4O2
Molecular Weight260.30 g/mol
Exact Mass260.13
IUPAC Name3-amino-2-[2-(1-methylpyrazol-4-yl)ethylamino]benzoic acid
SMILESCn1cc(CCNc2c(N)cccc2C(=O)O)cn1
InChIInChI=1S/C13H16N4O2/c1-17-8-9(7-16-17)5-6-15-12-10(13(18)19)3-2-4-11(12)14/h2-4,7-8,15H,5-6,14H2,1H3,(H,18,19)
InChIKeyWENAJFQMWKYUMR-UHFFFAOYSA-N
XLogP1.36
TPSA93.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 51.36
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

3-amino-2-[2-(1-methylpyrazol-4-yl)ethylamino]benzamide
CID 112579298
3-[2-(1-methylpyrazol-4-yl)ethylamino]pyridazine-4-carboxylic acid
CID 80686824
2,3-difluoro-4-[2-(1-methylpyrazol-4-yl)ethylamino]benzoic acid
CID 80688629
3-amino-2-(2-piperidin-1-ylethylamino)benzoic acid
CID 112578505
3-amino-2-(2-aminoethylamino)benzoic acid
CID 2771662
3-amino-2-(2-methoxyethylamino)benzoic acid
CID 112577611
2-amino-6-methoxy-N-[2-(1-methylpyrazol-4-yl)ethyl]benzamide
CID 81420546
3-N-[2-(1-methylpyrazol-4-yl)ethyl]benzene-1,3-diamine
CID 80681228
6-N-[2-(1-methylpyrazol-4-yl)ethyl]pyridine-2,3,6-triamine
CID 80680913
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
3-N-[2-(1-methylpyrazol-4-yl)ethyl]pyridine-2,3-diamine
CID 104540597

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[2-(1-methylpyrazol-4-yl)ethylamino]benzoic acid?
The IUPAC name of 3-amino-2-[2-(1-methylpyrazol-4-yl)ethylamino]benzoic acid (CID 112579297) is 3-amino-2-[2-(1-methylpyrazol-4-yl)ethylamino]benzoic acid.
What is the SMILES notation for 3-amino-2-[2-(1-methylpyrazol-4-yl)ethylamino]benzoic acid?
The canonical SMILES for 3-amino-2-[2-(1-methylpyrazol-4-yl)ethylamino]benzoic acid is Cn1cc(CCNc2c(N)cccc2C(=O)O)cn1.
What is the InChIKey of 3-amino-2-[2-(1-methylpyrazol-4-yl)ethylamino]benzoic acid?
The InChIKey is WENAJFQMWKYUMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2/c1-17-8-9(7-16-17)5-6-15-12-10(13(18)19)3-2-4-11(12)14/h2-4,7-8,15H,5-6,14H2,1H3,(H,18,19).
What are the key properties of 3-amino-2-[2-(1-methylpyrazol-4-yl)ethylamino]benzoic acid?
3-amino-2-[2-(1-methylpyrazol-4-yl)ethylamino]benzoic acid has a molecular weight of 260.30 g/mol, XLogP of 1.36, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[2-(1-methylpyrazol-4-yl)ethylamino]benzoic acid is sourced from PubChem (CID 112579297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).