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

C15H19N3O3 — CID 103258287

IUPAC3-[2-[2-(1-methylpyrazol-4-yl)ethylamino]ethoxy]benzoic acid
SMILESCn1cc(CCNCCOc2cccc(C(=O)O)c2)cn1
InChIInChI=1S/C15H19N3O3/c1-18-11-12(10-17-18)5-6-16-7-8-21-14-4-2-3-13(9-14)15(19)20/h2-4,9-11,16H,5-8H2,1H3,(H,19,20)
InChIKeyHLSRNXKOODANRP-UHFFFAOYSA-N
MW289.34 g/mol
LogP1.33
Rot. Bonds8

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

3-[2-[2-(1-methylpyrazol-4-yl)ethylamino]ethoxy]benzoic acid (PubChem CID 103258287) has the molecular formula C15H19N3O3 and a molecular weight of 289.34 g/mol. Its IUPAC name is 3-[2-[2-(1-methylpyrazol-4-yl)ethylamino]ethoxy]benzoic acid.

Molecular Properties

Compound Name3-[2-[2-(1-methylpyrazol-4-yl)ethylamino]ethoxy]benzoic acid
PubChem CID103258287
Molecular FormulaC15H19N3O3
Molecular Weight289.34 g/mol
Exact Mass289.14
IUPAC Name3-[2-[2-(1-methylpyrazol-4-yl)ethylamino]ethoxy]benzoic acid
SMILESCn1cc(CCNCCOc2cccc(C(=O)O)c2)cn1
InChIInChI=1S/C15H19N3O3/c1-18-11-12(10-17-18)5-6-16-7-8-21-14-4-2-3-13(9-14)15(19)20/h2-4,9-11,16H,5-8H2,1H3,(H,19,20)
InChIKeyHLSRNXKOODANRP-UHFFFAOYSA-N
XLogP1.33
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[(1-methylpyrazol-4-yl)methylamino]ethoxy]benzoic acid
CID 103243232
3-[2-(2-pyridin-4-ylethylamino)ethoxy]benzoic acid
CID 103239963
3-[2-(propylamino)ethoxy]benzoic acid
CID 103235092
N-[2-(1-methylpyrazol-4-yl)ethyl]-3-phenoxypropanamide
CID 47352395
3-[2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]ethoxy]benzoic acid
CID 106419734
3-[2-(pyridin-3-ylmethylamino)ethoxy]benzoic acid
CID 103236276
3-[2-(2-methylpropylamino)ethoxy]benzoic acid
CID 103231029
3-[2-[(1-ethylcyclobutyl)amino]ethoxy]benzoic acid
CID 103264761
3-[2-[[3-(ethylamino)-3-oxopropyl]amino]ethoxy]benzoic acid
CID 103263163
3-[4-(butylamino)butoxy]benzoic acid
CID 71156686
2-[2-[2-(1-methylpyrazol-4-yl)ethylamino]ethoxy]acetamide
CID 106238366
2-methyl-4-[2-(1-methylpyrazol-4-yl)ethoxy]benzoic acid
CID 107671163

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(1-methylpyrazol-4-yl)ethylamino]ethoxy]benzoic acid?
The IUPAC name of 3-[2-[2-(1-methylpyrazol-4-yl)ethylamino]ethoxy]benzoic acid (CID 103258287) is 3-[2-[2-(1-methylpyrazol-4-yl)ethylamino]ethoxy]benzoic acid.
What is the SMILES notation for 3-[2-[2-(1-methylpyrazol-4-yl)ethylamino]ethoxy]benzoic acid?
The canonical SMILES for 3-[2-[2-(1-methylpyrazol-4-yl)ethylamino]ethoxy]benzoic acid is Cn1cc(CCNCCOc2cccc(C(=O)O)c2)cn1.
What is the InChIKey of 3-[2-[2-(1-methylpyrazol-4-yl)ethylamino]ethoxy]benzoic acid?
The InChIKey is HLSRNXKOODANRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3/c1-18-11-12(10-17-18)5-6-16-7-8-21-14-4-2-3-13(9-14)15(19)20/h2-4,9-11,16H,5-8H2,1H3,(H,19,20).
What are the key properties of 3-[2-[2-(1-methylpyrazol-4-yl)ethylamino]ethoxy]benzoic acid?
3-[2-[2-(1-methylpyrazol-4-yl)ethylamino]ethoxy]benzoic acid has a molecular weight of 289.34 g/mol, XLogP of 1.33, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(1-methylpyrazol-4-yl)ethylamino]ethoxy]benzoic acid is sourced from PubChem (CID 103258287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).