4-[[[2-(3-methoxypropyl)pyrazol-3-yl]methylamino]methyl]benzoic acid

C16H21N3O3 — CID 122036064

IUPAC4-[[[2-(3-methoxypropyl)pyrazol-3-yl]methylamino]methyl]benzoic acid
SMILESCOCCCn1nccc1CNCc1ccc(C(=O)O)cc1
InChIInChI=1S/C16H21N3O3/c1-22-10-2-9-19-15(7-8-18-19)12-17-11-13-3-5-14(6-4-13)16(20)21/h3-8,17H,2,9-12H2,1H3,(H,20,21)
InChIKeyGUDHLVCQMAVWDE-UHFFFAOYSA-N
MW303.36 g/mol
LogP1.91
Rot. Bonds9

About 4-[[[2-(3-methoxypropyl)pyrazol-3-yl]methylamino]methyl]benzoic acid

4-[[[2-(3-methoxypropyl)pyrazol-3-yl]methylamino]methyl]benzoic acid (PubChem CID 122036064) has the molecular formula C16H21N3O3 and a molecular weight of 303.36 g/mol. Its IUPAC name is 4-[[[2-(3-methoxypropyl)pyrazol-3-yl]methylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[2-(3-methoxypropyl)pyrazol-3-yl]methylamino]methyl]benzoic acid
PubChem CID122036064
Molecular FormulaC16H21N3O3
Molecular Weight303.36 g/mol
Exact Mass303.16
IUPAC Name4-[[[2-(3-methoxypropyl)pyrazol-3-yl]methylamino]methyl]benzoic acid
SMILESCOCCCn1nccc1CNCc1ccc(C(=O)O)cc1
InChIInChI=1S/C16H21N3O3/c1-22-10-2-9-19-15(7-8-18-19)12-17-11-13-3-5-14(6-4-13)16(20)21/h3-8,17H,2,9-12H2,1H3,(H,20,21)
InChIKeyGUDHLVCQMAVWDE-UHFFFAOYSA-N
XLogP1.91
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[[[2-(3-methoxypropyl)pyrazol-3-yl]methylamino]methyl]benzoic acid with MolForge

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Related Compounds

5-methoxy-N-[(2-propylpyrazol-3-yl)methyl]pentan-1-amine
CID 114130077
4-[[(1-methylpyrazol-4-yl)methylamino]methyl]benzoic acid
CID 19624593
4-[(3-methoxypropylsulfonylamino)methyl]benzoic acid
CID 63289850
4-[[(4-methoxycarbonyl-1,5-dimethylpyrrol-2-yl)methylamino]methyl]benzoic acid
CID 122036060
N-(2-methoxyethyl)-3-[(2-propylpyrazol-3-yl)methylamino]propanamide
CID 114556095
N-[[2-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]pyrazol-3-yl]methyl]-2-methylpropan-2-amine
CID 104567615
[2-[3-(2-methoxyethoxy)propyl]pyrazol-3-yl]methanamine
CID 103413473
4-[[(1,5-dimethylpyrazol-4-yl)methylamino]methyl]benzoic acid
CID 19624595
1-(2-ethylpyrazol-3-yl)-N-[(2-propylpyrazol-3-yl)methyl]methanamine
CID 19625523
N-[(2-ethylpyrazol-3-yl)methyl]-2-methoxyethanamine;hydrochloride
CID 126964497
4-[[(4-ethylphenyl)methylamino]methyl]benzoic acid;hydrochloride
CID 2988484
1-(6-methoxy-3-pyridinyl)-N-[(2-propylpyrazol-3-yl)methyl]methanamine
CID 114554886

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-(3-methoxypropyl)pyrazol-3-yl]methylamino]methyl]benzoic acid?
The IUPAC name of 4-[[[2-(3-methoxypropyl)pyrazol-3-yl]methylamino]methyl]benzoic acid (CID 122036064) is 4-[[[2-(3-methoxypropyl)pyrazol-3-yl]methylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[2-(3-methoxypropyl)pyrazol-3-yl]methylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[[2-(3-methoxypropyl)pyrazol-3-yl]methylamino]methyl]benzoic acid is COCCCn1nccc1CNCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[[2-(3-methoxypropyl)pyrazol-3-yl]methylamino]methyl]benzoic acid?
The InChIKey is GUDHLVCQMAVWDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3/c1-22-10-2-9-19-15(7-8-18-19)12-17-11-13-3-5-14(6-4-13)16(20)21/h3-8,17H,2,9-12H2,1H3,(H,20,21).
What are the key properties of 4-[[[2-(3-methoxypropyl)pyrazol-3-yl]methylamino]methyl]benzoic acid?
4-[[[2-(3-methoxypropyl)pyrazol-3-yl]methylamino]methyl]benzoic acid has a molecular weight of 303.36 g/mol, XLogP of 1.91, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-(3-methoxypropyl)pyrazol-3-yl]methylamino]methyl]benzoic acid is sourced from PubChem (CID 122036064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).