3-[[methyl(2-pyrazol-1-ylethyl)amino]methyl]benzoic acid

C14H17N3O2 — CID 136550505

IUPAC3-[[methyl(2-pyrazol-1-ylethyl)amino]methyl]benzoic acid
SMILESCN(CCn1cccn1)Cc1cccc(C(=O)O)c1
InChIInChI=1S/C14H17N3O2/c1-16(8-9-17-7-3-6-15-17)11-12-4-2-5-13(10-12)14(18)19/h2-7,10H,8-9,11H2,1H3,(H,18,19)
InChIKeyXLHGSTOKSUPEEH-UHFFFAOYSA-N
MW259.31 g/mol
LogP1.71
Rot. Bonds6

About 3-[[methyl(2-pyrazol-1-ylethyl)amino]methyl]benzoic acid

3-[[methyl(2-pyrazol-1-ylethyl)amino]methyl]benzoic acid (PubChem CID 136550505) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is 3-[[methyl(2-pyrazol-1-ylethyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[methyl(2-pyrazol-1-ylethyl)amino]methyl]benzoic acid
PubChem CID136550505
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Name3-[[methyl(2-pyrazol-1-ylethyl)amino]methyl]benzoic acid
SMILESCN(CCn1cccn1)Cc1cccc(C(=O)O)c1
InChIInChI=1S/C14H17N3O2/c1-16(8-9-17-7-3-6-15-17)11-12-4-2-5-13(10-12)14(18)19/h2-7,10H,8-9,11H2,1H3,(H,18,19)
InChIKeyXLHGSTOKSUPEEH-UHFFFAOYSA-N
XLogP1.71
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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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-[[methyl(pyridin-2-ylmethyl)amino]methyl]benzoic acid
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3-[3-(pyrazol-1-ylmethyl)phenyl]benzoic acid
CID 142326100
3-[[methyl(prop-2-ynyl)amino]methyl]benzoic acid
CID 167716180
3-(2-pyrazol-1-ylethylsulfonyl)benzoic acid
CID 61494754
3-[[methyl(pentan-3-yl)amino]methyl]benzoic acid
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Frequently Asked Questions

What is the IUPAC name of 3-[[methyl(2-pyrazol-1-ylethyl)amino]methyl]benzoic acid?
The IUPAC name of 3-[[methyl(2-pyrazol-1-ylethyl)amino]methyl]benzoic acid (CID 136550505) is 3-[[methyl(2-pyrazol-1-ylethyl)amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[methyl(2-pyrazol-1-ylethyl)amino]methyl]benzoic acid?
The canonical SMILES for 3-[[methyl(2-pyrazol-1-ylethyl)amino]methyl]benzoic acid is CN(CCn1cccn1)Cc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[methyl(2-pyrazol-1-ylethyl)amino]methyl]benzoic acid?
The InChIKey is XLHGSTOKSUPEEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-16(8-9-17-7-3-6-15-17)11-12-4-2-5-13(10-12)14(18)19/h2-7,10H,8-9,11H2,1H3,(H,18,19).
What are the key properties of 3-[[methyl(2-pyrazol-1-ylethyl)amino]methyl]benzoic acid?
3-[[methyl(2-pyrazol-1-ylethyl)amino]methyl]benzoic acid has a molecular weight of 259.31 g/mol, XLogP of 1.71, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[methyl(2-pyrazol-1-ylethyl)amino]methyl]benzoic acid is sourced from PubChem (CID 136550505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).