3-[[2-(4-bromopyrazol-1-yl)ethyl-methylamino]methyl]benzoic acid

C14H16BrN3O2 — CID 122034498

IUPAC3-[[2-(4-bromopyrazol-1-yl)ethyl-methylamino]methyl]benzoic acid
SMILESCN(CCn1cc(Br)cn1)Cc1cccc(C(=O)O)c1
InChIInChI=1S/C14H16BrN3O2/c1-17(5-6-18-10-13(15)8-16-18)9-11-3-2-4-12(7-11)14(19)20/h2-4,7-8,10H,5-6,9H2,1H3,(H,19,20)
InChIKeyLUEZDSUEBPNSGB-UHFFFAOYSA-N
MW338.21 g/mol
LogP2.48
Rot. Bonds6

About 3-[[2-(4-bromopyrazol-1-yl)ethyl-methylamino]methyl]benzoic acid

3-[[2-(4-bromopyrazol-1-yl)ethyl-methylamino]methyl]benzoic acid (PubChem CID 122034498) has the molecular formula C14H16BrN3O2 and a molecular weight of 338.21 g/mol. Its IUPAC name is 3-[[2-(4-bromopyrazol-1-yl)ethyl-methylamino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[2-(4-bromopyrazol-1-yl)ethyl-methylamino]methyl]benzoic acid
PubChem CID122034498
Molecular FormulaC14H16BrN3O2
Molecular Weight338.21 g/mol
Exact Mass337.04
IUPAC Name3-[[2-(4-bromopyrazol-1-yl)ethyl-methylamino]methyl]benzoic acid
SMILESCN(CCn1cc(Br)cn1)Cc1cccc(C(=O)O)c1
InChIInChI=1S/C14H16BrN3O2/c1-17(5-6-18-10-13(15)8-16-18)9-11-3-2-4-12(7-11)14(19)20/h2-4,7-8,10H,5-6,9H2,1H3,(H,19,20)
InChIKeyLUEZDSUEBPNSGB-UHFFFAOYSA-N
XLogP2.48
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.21
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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3-[[methyl(propyl)amino]methyl]benzoic acid
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3-[[2-(dimethylamino)ethyl-methylamino]methyl]benzoic acid
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3-[[methyl(2-phenylethyl)amino]methyl]benzoic acid
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3-[(4-bromo-N-methylanilino)methyl]benzoic acid
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CID 111113292
3-[[methyl(prop-2-ynyl)amino]methyl]benzoic acid
CID 167716180
(4-benzylpiperazin-1-yl)-[3-[(4-bromopyrazol-1-yl)methyl]phenyl]methanone
CID 19290845
1-(3-bromophenyl)-3-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]propan-1-one
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3-[[methyl(pyridin-2-ylmethyl)amino]methyl]benzoic acid
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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-bromopyrazol-1-yl)ethyl-methylamino]methyl]benzoic acid?
The IUPAC name of 3-[[2-(4-bromopyrazol-1-yl)ethyl-methylamino]methyl]benzoic acid (CID 122034498) is 3-[[2-(4-bromopyrazol-1-yl)ethyl-methylamino]methyl]benzoic acid.
What is the SMILES notation for 3-[[2-(4-bromopyrazol-1-yl)ethyl-methylamino]methyl]benzoic acid?
The canonical SMILES for 3-[[2-(4-bromopyrazol-1-yl)ethyl-methylamino]methyl]benzoic acid is CN(CCn1cc(Br)cn1)Cc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[2-(4-bromopyrazol-1-yl)ethyl-methylamino]methyl]benzoic acid?
The InChIKey is LUEZDSUEBPNSGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3O2/c1-17(5-6-18-10-13(15)8-16-18)9-11-3-2-4-12(7-11)14(19)20/h2-4,7-8,10H,5-6,9H2,1H3,(H,19,20).
What are the key properties of 3-[[2-(4-bromopyrazol-1-yl)ethyl-methylamino]methyl]benzoic acid?
3-[[2-(4-bromopyrazol-1-yl)ethyl-methylamino]methyl]benzoic acid has a molecular weight of 338.21 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-bromopyrazol-1-yl)ethyl-methylamino]methyl]benzoic acid is sourced from PubChem (CID 122034498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).