3-[2-methylpropyl-(3-methyl-4-pyrazol-1-ylbenzoyl)amino]propanoic acid

C18H23N3O3 — CID 122107272

IUPAC3-[2-methylpropyl-(3-methyl-4-pyrazol-1-ylbenzoyl)amino]propanoic acid
SMILESCc1cc(C(=O)N(CCC(=O)O)CC(C)C)ccc1-n1cccn1
InChIInChI=1S/C18H23N3O3/c1-13(2)12-20(10-7-17(22)23)18(24)15-5-6-16(14(3)11-15)21-9-4-8-19-21/h4-6,8-9,11,13H,7,10,12H2,1-3H3,(H,22,23)
InChIKeyAUEJNRHIRFBXSR-UHFFFAOYSA-N
MW329.40 g/mol
LogP2.75
Rot. Bonds7

About 3-[2-methylpropyl-(3-methyl-4-pyrazol-1-ylbenzoyl)amino]propanoic acid

3-[2-methylpropyl-(3-methyl-4-pyrazol-1-ylbenzoyl)amino]propanoic acid (PubChem CID 122107272) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is 3-[2-methylpropyl-(3-methyl-4-pyrazol-1-ylbenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[2-methylpropyl-(3-methyl-4-pyrazol-1-ylbenzoyl)amino]propanoic acid
PubChem CID122107272
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Name3-[2-methylpropyl-(3-methyl-4-pyrazol-1-ylbenzoyl)amino]propanoic acid
SMILESCc1cc(C(=O)N(CCC(=O)O)CC(C)C)ccc1-n1cccn1
InChIInChI=1S/C18H23N3O3/c1-13(2)12-20(10-7-17(22)23)18(24)15-5-6-16(14(3)11-15)21-9-4-8-19-21/h4-6,8-9,11,13H,7,10,12H2,1-3H3,(H,22,23)
InChIKeyAUEJNRHIRFBXSR-UHFFFAOYSA-N
XLogP2.75
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-methylpropyl-(3-methyl-4-pyrazol-1-ylbenzoyl)amino]propanoic acid?
The IUPAC name of 3-[2-methylpropyl-(3-methyl-4-pyrazol-1-ylbenzoyl)amino]propanoic acid (CID 122107272) is 3-[2-methylpropyl-(3-methyl-4-pyrazol-1-ylbenzoyl)amino]propanoic acid.
What is the SMILES notation for 3-[2-methylpropyl-(3-methyl-4-pyrazol-1-ylbenzoyl)amino]propanoic acid?
The canonical SMILES for 3-[2-methylpropyl-(3-methyl-4-pyrazol-1-ylbenzoyl)amino]propanoic acid is Cc1cc(C(=O)N(CCC(=O)O)CC(C)C)ccc1-n1cccn1.
What is the InChIKey of 3-[2-methylpropyl-(3-methyl-4-pyrazol-1-ylbenzoyl)amino]propanoic acid?
The InChIKey is AUEJNRHIRFBXSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3/c1-13(2)12-20(10-7-17(22)23)18(24)15-5-6-16(14(3)11-15)21-9-4-8-19-21/h4-6,8-9,11,13H,7,10,12H2,1-3H3,(H,22,23).
What are the key properties of 3-[2-methylpropyl-(3-methyl-4-pyrazol-1-ylbenzoyl)amino]propanoic acid?
3-[2-methylpropyl-(3-methyl-4-pyrazol-1-ylbenzoyl)amino]propanoic acid has a molecular weight of 329.40 g/mol, XLogP of 2.75, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methylpropyl-(3-methyl-4-pyrazol-1-ylbenzoyl)amino]propanoic acid is sourced from PubChem (CID 122107272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).