4-[[methyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]methyl]benzoic acid

C15H19N3O2 — CID 103004734

IUPAC4-[[methyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]methyl]benzoic acid
SMILESCN(CCc1cnn(C)c1)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C15H19N3O2/c1-17(8-7-13-9-16-18(2)11-13)10-12-3-5-14(6-4-12)15(19)20/h3-6,9,11H,7-8,10H2,1-2H3,(H,19,20)
InChIKeyCJXQNCAQKSLNBB-UHFFFAOYSA-N
MW273.34 g/mol
LogP1.79
Rot. Bonds6

About 4-[[methyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]methyl]benzoic acid

4-[[methyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]methyl]benzoic acid (PubChem CID 103004734) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is 4-[[methyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[methyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]methyl]benzoic acid
PubChem CID103004734
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC Name4-[[methyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]methyl]benzoic acid
SMILESCN(CCc1cnn(C)c1)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C15H19N3O2/c1-17(8-7-13-9-16-18(2)11-13)10-12-3-5-14(6-4-12)15(19)20/h3-6,9,11H,7-8,10H2,1-2H3,(H,19,20)
InChIKeyCJXQNCAQKSLNBB-UHFFFAOYSA-N
XLogP1.79
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-[[methyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]methyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 74243849
4-[[(1-methylpyrazol-4-yl)methylamino]methyl]benzoic acid
CID 19624593
4-[[(1-ethylpyrazol-4-yl)methyl-methylamino]methyl]benzoic acid
CID 62126061
2-[methyl-[3-(1-methylpyrazol-4-yl)propyl]amino]acetic acid
CID 56703387
4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]butanoic acid
CID 61442435
4-[[methyl(propyl)amino]methyl]benzoic acid
CID 39241525
N'-hydroxy-3-[[methyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]methyl]benzenecarboximidamide
CID 103002972
N-benzyl-5-[[methyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]methyl]pyrimidin-2-amine
CID 77091082
5-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]pentanoic acid
CID 61442340
N-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-3-phenylpropan-1-amine
CID 77093539
1-(4-fluorophenyl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]methanamine
CID 22196060
N-[(4-acetamidophenyl)methyl]-2-[methyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]acetamide
CID 135104283

Frequently Asked Questions

What is the IUPAC name of 4-[[methyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[methyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]methyl]benzoic acid (CID 103004734) is 4-[[methyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[methyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[methyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]methyl]benzoic acid is CN(CCc1cnn(C)c1)Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[methyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]methyl]benzoic acid?
The InChIKey is CJXQNCAQKSLNBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2/c1-17(8-7-13-9-16-18(2)11-13)10-12-3-5-14(6-4-12)15(19)20/h3-6,9,11H,7-8,10H2,1-2H3,(H,19,20).
What are the key properties of 4-[[methyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]methyl]benzoic acid?
4-[[methyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]methyl]benzoic acid has a molecular weight of 273.34 g/mol, XLogP of 1.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[methyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]methyl]benzoic acid is sourced from PubChem (CID 103004734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).