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

C15H20N4O2 — CID 103003382

IUPAC3-amino-4-[ethyl-[2-(2-methylpyrazol-3-yl)ethyl]amino]benzoic acid
SMILESCCN(CCc1ccnn1C)c1ccc(C(=O)O)cc1N
InChIInChI=1S/C15H20N4O2/c1-3-19(9-7-12-6-8-17-18(12)2)14-5-4-11(15(20)21)10-13(14)16/h4-6,8,10H,3,7,9,16H2,1-2H3,(H,20,21)
InChIKeyFEUBGOLHAVYALS-UHFFFAOYSA-N
MW288.35 g/mol
LogP1.77
Rot. Bonds6

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

3-amino-4-[ethyl-[2-(2-methylpyrazol-3-yl)ethyl]amino]benzoic acid (PubChem CID 103003382) has the molecular formula C15H20N4O2 and a molecular weight of 288.35 g/mol. Its IUPAC name is 3-amino-4-[ethyl-[2-(2-methylpyrazol-3-yl)ethyl]amino]benzoic acid.

Molecular Properties

Compound Name3-amino-4-[ethyl-[2-(2-methylpyrazol-3-yl)ethyl]amino]benzoic acid
PubChem CID103003382
Molecular FormulaC15H20N4O2
Molecular Weight288.35 g/mol
Exact Mass288.16
IUPAC Name3-amino-4-[ethyl-[2-(2-methylpyrazol-3-yl)ethyl]amino]benzoic acid
SMILESCCN(CCc1ccnn1C)c1ccc(C(=O)O)cc1N
InChIInChI=1S/C15H20N4O2/c1-3-19(9-7-12-6-8-17-18(12)2)14-5-4-11(15(20)21)10-13(14)16/h4-6,8,10H,3,7,9,16H2,1-2H3,(H,20,21)
InChIKeyFEUBGOLHAVYALS-UHFFFAOYSA-N
XLogP1.77
TPSA84.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-[methyl-[2-(2-methylpyrazol-3-yl)ethyl]amino]benzoic acid
CID 103003376
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3-amino-4-[ethyl(2-ethylsulfonylethyl)amino]benzoic acid
CID 63119018
3-amino-4-[ethyl(3-fluoropropyl)amino]benzoic acid
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3-amino-4-[ethyl-[(2-methyltetrazol-5-yl)methyl]amino]benzoic acid
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3-amino-4-[ethyl-[(4-methylphenyl)methyl]amino]benzoic acid
CID 63119000
3-amino-4-(dibutylamino)benzoic acid
CID 22096622
3-amino-4-[ethyl(furan-2-ylmethyl)amino]benzoic acid
CID 61421271
3-amino-4-[ethyl(methyl)amino]benzoic acid
CID 60990166
2-[ethyl-[2-(2-methylpyrazol-3-yl)ethyl]amino]acetic acid
CID 103004737
3-amino-4-[bis(2-amino-2-oxoethyl)amino]benzoic acid
CID 55154919
3-amino-4-[[2-(butylamino)-2-oxoethyl]-ethylamino]benzoic acid
CID 63119071

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[ethyl-[2-(2-methylpyrazol-3-yl)ethyl]amino]benzoic acid?
The IUPAC name of 3-amino-4-[ethyl-[2-(2-methylpyrazol-3-yl)ethyl]amino]benzoic acid (CID 103003382) is 3-amino-4-[ethyl-[2-(2-methylpyrazol-3-yl)ethyl]amino]benzoic acid.
What is the SMILES notation for 3-amino-4-[ethyl-[2-(2-methylpyrazol-3-yl)ethyl]amino]benzoic acid?
The canonical SMILES for 3-amino-4-[ethyl-[2-(2-methylpyrazol-3-yl)ethyl]amino]benzoic acid is CCN(CCc1ccnn1C)c1ccc(C(=O)O)cc1N.
What is the InChIKey of 3-amino-4-[ethyl-[2-(2-methylpyrazol-3-yl)ethyl]amino]benzoic acid?
The InChIKey is FEUBGOLHAVYALS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O2/c1-3-19(9-7-12-6-8-17-18(12)2)14-5-4-11(15(20)21)10-13(14)16/h4-6,8,10H,3,7,9,16H2,1-2H3,(H,20,21).
What are the key properties of 3-amino-4-[ethyl-[2-(2-methylpyrazol-3-yl)ethyl]amino]benzoic acid?
3-amino-4-[ethyl-[2-(2-methylpyrazol-3-yl)ethyl]amino]benzoic acid has a molecular weight of 288.35 g/mol, XLogP of 1.77, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[ethyl-[2-(2-methylpyrazol-3-yl)ethyl]amino]benzoic acid is sourced from PubChem (CID 103003382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).