4-[[4-(4-bromopyrazol-1-yl)butylamino]methyl]benzoic acid

C15H18BrN3O2 — CID 122033697

IUPAC4-[[4-(4-bromopyrazol-1-yl)butylamino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNCCCCn2cc(Br)cn2)cc1
InChIInChI=1S/C15H18BrN3O2/c16-14-10-18-19(11-14)8-2-1-7-17-9-12-3-5-13(6-4-12)15(20)21/h3-6,10-11,17H,1-2,7-9H2,(H,20,21)
InChIKeyAQSMETMEMCSSOK-UHFFFAOYSA-N
MW352.23 g/mol
LogP2.91
Rot. Bonds8

About 4-[[4-(4-bromopyrazol-1-yl)butylamino]methyl]benzoic acid

4-[[4-(4-bromopyrazol-1-yl)butylamino]methyl]benzoic acid (PubChem CID 122033697) has the molecular formula C15H18BrN3O2 and a molecular weight of 352.23 g/mol. Its IUPAC name is 4-[[4-(4-bromopyrazol-1-yl)butylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-(4-bromopyrazol-1-yl)butylamino]methyl]benzoic acid
PubChem CID122033697
Molecular FormulaC15H18BrN3O2
Molecular Weight352.23 g/mol
Exact Mass351.06
IUPAC Name4-[[4-(4-bromopyrazol-1-yl)butylamino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNCCCCn2cc(Br)cn2)cc1
InChIInChI=1S/C15H18BrN3O2/c16-14-10-18-19(11-14)8-2-1-7-17-9-12-3-5-13(6-4-12)15(20)21/h3-6,10-11,17H,1-2,7-9H2,(H,20,21)
InChIKeyAQSMETMEMCSSOK-UHFFFAOYSA-N
XLogP2.91
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.23
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[(1-methylpyrazol-4-yl)methylamino]methyl]benzoic acid
CID 19624593
1-[1-[3-(4-bromopyrazol-1-yl)propylamino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid
CID 19505060
4-[(4-phenylbutylamino)methyl]benzoic acid
CID 90095310
2-(4-bromopyrazol-1-yl)-N-[3-(4-bromopyrazol-1-yl)propyl]acetamide
CID 19297618
4-(4-bromopyrazol-1-yl)-1-phenylbutan-1-one
CID 54910023
4-[(4-cyclopentylbutylamino)methyl]benzoic acid
CID 122031644
4-[[3-(1-methyltetrazol-5-yl)sulfanylpropylamino]methyl]benzoic acid;hydrochloride
CID 17158726
benzyl N-[3-(4-bromopyrazol-1-yl)propyl]carbamate
CID 130570425
4-bromo-1-(9-bromononyl)pyrazole
CID 90431241
4-[[3-(methylamino)propylamino]methyl]benzoic acid;dihydrochloride
CID 17159605
4-[(2-pyrrolidin-1-ylethylamino)methyl]benzoic acid
CID 55097521
4-(4-bromopyrazol-1-yl)-N-propan-2-ylbutan-1-amine
CID 62441912

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-bromopyrazol-1-yl)butylamino]methyl]benzoic acid?
The IUPAC name of 4-[[4-(4-bromopyrazol-1-yl)butylamino]methyl]benzoic acid (CID 122033697) is 4-[[4-(4-bromopyrazol-1-yl)butylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-(4-bromopyrazol-1-yl)butylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[4-(4-bromopyrazol-1-yl)butylamino]methyl]benzoic acid is O=C(O)c1ccc(CNCCCCn2cc(Br)cn2)cc1.
What is the InChIKey of 4-[[4-(4-bromopyrazol-1-yl)butylamino]methyl]benzoic acid?
The InChIKey is AQSMETMEMCSSOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrN3O2/c16-14-10-18-19(11-14)8-2-1-7-17-9-12-3-5-13(6-4-12)15(20)21/h3-6,10-11,17H,1-2,7-9H2,(H,20,21).
What are the key properties of 4-[[4-(4-bromopyrazol-1-yl)butylamino]methyl]benzoic acid?
4-[[4-(4-bromopyrazol-1-yl)butylamino]methyl]benzoic acid has a molecular weight of 352.23 g/mol, XLogP of 2.91, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-bromopyrazol-1-yl)butylamino]methyl]benzoic acid is sourced from PubChem (CID 122033697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).