2-[methyl-[[5-(3-methylphenyl)-1H-pyrazol-4-yl]methyl]amino]propanoic acid

C15H19N3O2 — CID 122036968

IUPAC2-[methyl-[[5-(3-methylphenyl)-1H-pyrazol-4-yl]methyl]amino]propanoic acid
SMILESCc1cccc(-c2[nH]ncc2CN(C)C(C)C(=O)O)c1
InChIInChI=1S/C15H19N3O2/c1-10-5-4-6-12(7-10)14-13(8-16-17-14)9-18(3)11(2)15(19)20/h4-8,11H,9H2,1-3H3,(H,16,17)(H,19,20)
InChIKeyAAEAKRBOBNSODS-UHFFFAOYSA-N
MW273.34 g/mol
LogP2.29
Rot. Bonds5

About 2-[methyl-[[5-(3-methylphenyl)-1H-pyrazol-4-yl]methyl]amino]propanoic acid

2-[methyl-[[5-(3-methylphenyl)-1H-pyrazol-4-yl]methyl]amino]propanoic acid (PubChem CID 122036968) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is 2-[methyl-[[5-(3-methylphenyl)-1H-pyrazol-4-yl]methyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[methyl-[[5-(3-methylphenyl)-1H-pyrazol-4-yl]methyl]amino]propanoic acid
PubChem CID122036968
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC Name2-[methyl-[[5-(3-methylphenyl)-1H-pyrazol-4-yl]methyl]amino]propanoic acid
SMILESCc1cccc(-c2[nH]ncc2CN(C)C(C)C(=O)O)c1
InChIInChI=1S/C15H19N3O2/c1-10-5-4-6-12(7-10)14-13(8-16-17-14)9-18(3)11(2)15(19)20/h4-8,11H,9H2,1-3H3,(H,16,17)(H,19,20)
InChIKeyAAEAKRBOBNSODS-UHFFFAOYSA-N
XLogP2.29
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[[5-(3-methylphenyl)-1H-pyrazol-4-yl]methyl]amino]propanoic acid?
The IUPAC name of 2-[methyl-[[5-(3-methylphenyl)-1H-pyrazol-4-yl]methyl]amino]propanoic acid (CID 122036968) is 2-[methyl-[[5-(3-methylphenyl)-1H-pyrazol-4-yl]methyl]amino]propanoic acid.
What is the SMILES notation for 2-[methyl-[[5-(3-methylphenyl)-1H-pyrazol-4-yl]methyl]amino]propanoic acid?
The canonical SMILES for 2-[methyl-[[5-(3-methylphenyl)-1H-pyrazol-4-yl]methyl]amino]propanoic acid is Cc1cccc(-c2[nH]ncc2CN(C)C(C)C(=O)O)c1.
What is the InChIKey of 2-[methyl-[[5-(3-methylphenyl)-1H-pyrazol-4-yl]methyl]amino]propanoic acid?
The InChIKey is AAEAKRBOBNSODS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2/c1-10-5-4-6-12(7-10)14-13(8-16-17-14)9-18(3)11(2)15(19)20/h4-8,11H,9H2,1-3H3,(H,16,17)(H,19,20).
What are the key properties of 2-[methyl-[[5-(3-methylphenyl)-1H-pyrazol-4-yl]methyl]amino]propanoic acid?
2-[methyl-[[5-(3-methylphenyl)-1H-pyrazol-4-yl]methyl]amino]propanoic acid has a molecular weight of 273.34 g/mol, XLogP of 2.29, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[[5-(3-methylphenyl)-1H-pyrazol-4-yl]methyl]amino]propanoic acid is sourced from PubChem (CID 122036968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).