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

C14H18N4O2 — CID 103003376

IUPAC3-amino-4-[methyl-[2-(2-methylpyrazol-3-yl)ethyl]amino]benzoic acid
SMILESCN(CCc1ccnn1C)c1ccc(C(=O)O)cc1N
InChIInChI=1S/C14H18N4O2/c1-17(8-6-11-5-7-16-18(11)2)13-4-3-10(14(19)20)9-12(13)15/h3-5,7,9H,6,8,15H2,1-2H3,(H,19,20)
InChIKeyICYCTQHFOPGNLB-UHFFFAOYSA-N
MW274.32 g/mol
LogP1.38
Rot. Bonds5

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

3-amino-4-[methyl-[2-(2-methylpyrazol-3-yl)ethyl]amino]benzoic acid (PubChem CID 103003376) has the molecular formula C14H18N4O2 and a molecular weight of 274.32 g/mol. Its IUPAC name is 3-amino-4-[methyl-[2-(2-methylpyrazol-3-yl)ethyl]amino]benzoic acid.

Molecular Properties

Compound Name3-amino-4-[methyl-[2-(2-methylpyrazol-3-yl)ethyl]amino]benzoic acid
PubChem CID103003376
Molecular FormulaC14H18N4O2
Molecular Weight274.32 g/mol
Exact Mass274.14
IUPAC Name3-amino-4-[methyl-[2-(2-methylpyrazol-3-yl)ethyl]amino]benzoic acid
SMILESCN(CCc1ccnn1C)c1ccc(C(=O)O)cc1N
InChIInChI=1S/C14H18N4O2/c1-17(8-6-11-5-7-16-18(11)2)13-4-3-10(14(19)20)9-12(13)15/h3-5,7,9H,6,8,15H2,1-2H3,(H,19,20)
InChIKeyICYCTQHFOPGNLB-UHFFFAOYSA-N
XLogP1.38
TPSA84.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[methyl-[2-(2-methylpyrazol-3-yl)ethyl]amino]benzoic acid?
The IUPAC name of 3-amino-4-[methyl-[2-(2-methylpyrazol-3-yl)ethyl]amino]benzoic acid (CID 103003376) is 3-amino-4-[methyl-[2-(2-methylpyrazol-3-yl)ethyl]amino]benzoic acid.
What is the SMILES notation for 3-amino-4-[methyl-[2-(2-methylpyrazol-3-yl)ethyl]amino]benzoic acid?
The canonical SMILES for 3-amino-4-[methyl-[2-(2-methylpyrazol-3-yl)ethyl]amino]benzoic acid is CN(CCc1ccnn1C)c1ccc(C(=O)O)cc1N.
What is the InChIKey of 3-amino-4-[methyl-[2-(2-methylpyrazol-3-yl)ethyl]amino]benzoic acid?
The InChIKey is ICYCTQHFOPGNLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2/c1-17(8-6-11-5-7-16-18(11)2)13-4-3-10(14(19)20)9-12(13)15/h3-5,7,9H,6,8,15H2,1-2H3,(H,19,20).
What are the key properties of 3-amino-4-[methyl-[2-(2-methylpyrazol-3-yl)ethyl]amino]benzoic acid?
3-amino-4-[methyl-[2-(2-methylpyrazol-3-yl)ethyl]amino]benzoic acid has a molecular weight of 274.32 g/mol, XLogP of 1.38, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[methyl-[2-(2-methylpyrazol-3-yl)ethyl]amino]benzoic acid is sourced from PubChem (CID 103003376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).