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

C14H17N3O3 — CID 103243232

IUPAC3-[2-[(1-methylpyrazol-4-yl)methylamino]ethoxy]benzoic acid
SMILESCn1cc(CNCCOc2cccc(C(=O)O)c2)cn1
InChIInChI=1S/C14H17N3O3/c1-17-10-11(9-16-17)8-15-5-6-20-13-4-2-3-12(7-13)14(18)19/h2-4,7,9-10,15H,5-6,8H2,1H3,(H,18,19)
InChIKeyRTJHHAJHDHQDNO-UHFFFAOYSA-N
MW275.31 g/mol
LogP1.29
Rot. Bonds7

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

3-[2-[(1-methylpyrazol-4-yl)methylamino]ethoxy]benzoic acid (PubChem CID 103243232) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is 3-[2-[(1-methylpyrazol-4-yl)methylamino]ethoxy]benzoic acid.

Molecular Properties

Compound Name3-[2-[(1-methylpyrazol-4-yl)methylamino]ethoxy]benzoic acid
PubChem CID103243232
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Name3-[2-[(1-methylpyrazol-4-yl)methylamino]ethoxy]benzoic acid
SMILESCn1cc(CNCCOc2cccc(C(=O)O)c2)cn1
InChIInChI=1S/C14H17N3O3/c1-17-10-11(9-16-17)8-15-5-6-20-13-4-2-3-12(7-13)14(18)19/h2-4,7,9-10,15H,5-6,8H2,1H3,(H,18,19)
InChIKeyRTJHHAJHDHQDNO-UHFFFAOYSA-N
XLogP1.29
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 51.29
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-[2-(1-methylpyrazol-4-yl)ethylamino]ethoxy]benzoic acid
CID 103258287
3-[2-(pyridin-3-ylmethylamino)ethoxy]benzoic acid
CID 103236276
3-[2-(propylamino)ethoxy]benzoic acid
CID 103235092
3-[2-[(2-methyl-1,3-thiazol-5-yl)methylamino]ethoxy]benzoic acid
CID 103243274
2-(4-bromophenoxy)-N-[(1-methylpyrazol-4-yl)methyl]ethanamine
CID 54971643
4-[[(1-methylpyrazol-4-yl)methylamino]methyl]benzoic acid
CID 19624593
3-[2-(2-methylpropylamino)ethoxy]benzoic acid
CID 103231029
3-[2-(2-pyridin-4-ylethylamino)ethoxy]benzoic acid
CID 103239963
3-[2-[(1-ethylcyclobutyl)amino]ethoxy]benzoic acid
CID 103264761
3-[[(1-methylpyrazol-4-yl)methylamino]methyl]benzamide
CID 43664759
3-[2-[[3-(ethylamino)-3-oxopropyl]amino]ethoxy]benzoic acid
CID 103263163
3-[[(1-methylpyrazol-4-yl)methylamino]methyl]-N-propylbenzamide
CID 60614085

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1-methylpyrazol-4-yl)methylamino]ethoxy]benzoic acid?
The IUPAC name of 3-[2-[(1-methylpyrazol-4-yl)methylamino]ethoxy]benzoic acid (CID 103243232) is 3-[2-[(1-methylpyrazol-4-yl)methylamino]ethoxy]benzoic acid.
What is the SMILES notation for 3-[2-[(1-methylpyrazol-4-yl)methylamino]ethoxy]benzoic acid?
The canonical SMILES for 3-[2-[(1-methylpyrazol-4-yl)methylamino]ethoxy]benzoic acid is Cn1cc(CNCCOc2cccc(C(=O)O)c2)cn1.
What is the InChIKey of 3-[2-[(1-methylpyrazol-4-yl)methylamino]ethoxy]benzoic acid?
The InChIKey is RTJHHAJHDHQDNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c1-17-10-11(9-16-17)8-15-5-6-20-13-4-2-3-12(7-13)14(18)19/h2-4,7,9-10,15H,5-6,8H2,1H3,(H,18,19).
What are the key properties of 3-[2-[(1-methylpyrazol-4-yl)methylamino]ethoxy]benzoic acid?
3-[2-[(1-methylpyrazol-4-yl)methylamino]ethoxy]benzoic acid has a molecular weight of 275.31 g/mol, XLogP of 1.29, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(1-methylpyrazol-4-yl)methylamino]ethoxy]benzoic acid is sourced from PubChem (CID 103243232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).