6-[(3-methyl-4-pyrazol-1-ylbenzoyl)amino]hexanoic acid

C17H21N3O3 — CID 122107628

IUPAC6-[(3-methyl-4-pyrazol-1-ylbenzoyl)amino]hexanoic acid
SMILESCc1cc(C(=O)NCCCCCC(=O)O)ccc1-n1cccn1
InChIInChI=1S/C17H21N3O3/c1-13-12-14(7-8-15(13)20-11-5-10-19-20)17(23)18-9-4-2-3-6-16(21)22/h5,7-8,10-12H,2-4,6,9H2,1H3,(H,18,23)(H,21,22)
InChIKeyJILICRMOFYMBTN-UHFFFAOYSA-N
MW315.37 g/mol
LogP2.56
Rot. Bonds8

About 6-[(3-methyl-4-pyrazol-1-ylbenzoyl)amino]hexanoic acid

6-[(3-methyl-4-pyrazol-1-ylbenzoyl)amino]hexanoic acid (PubChem CID 122107628) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is 6-[(3-methyl-4-pyrazol-1-ylbenzoyl)amino]hexanoic acid.

Molecular Properties

Compound Name6-[(3-methyl-4-pyrazol-1-ylbenzoyl)amino]hexanoic acid
PubChem CID122107628
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Name6-[(3-methyl-4-pyrazol-1-ylbenzoyl)amino]hexanoic acid
SMILESCc1cc(C(=O)NCCCCCC(=O)O)ccc1-n1cccn1
InChIInChI=1S/C17H21N3O3/c1-13-12-14(7-8-15(13)20-11-5-10-19-20)17(23)18-9-4-2-3-6-16(21)22/h5,7-8,10-12H,2-4,6,9H2,1H3,(H,18,23)(H,21,22)
InChIKeyJILICRMOFYMBTN-UHFFFAOYSA-N
XLogP2.56
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-[(3-chloro-4-methylbenzoyl)amino]hexanoic acid
CID 55161013
6-[(3-fluoro-4-methylbenzoyl)amino]hexanoic acid
CID 16787400
7-(3H-benzimidazole-5-carbonylamino)heptanoic acid
CID 24701477
6-(3H-benzimidazole-5-carbonylamino)hexanoic acid
CID 24693312
3-[2-methylpropyl-(3-methyl-4-pyrazol-1-ylbenzoyl)amino]propanoic acid
CID 122107272
3-[(3-methyl-4-pyrazol-1-ylbenzoyl)amino]-2-(oxan-4-yl)propanoic acid
CID 122109131
6-[(2-methylpyridine-4-carbonyl)amino]hexanoic acid
CID 106752452
7-[[1-(4-fluoro-2-methylphenyl)pyrazole-3-carbonyl]amino]heptanoic acid
CID 120524082
7-[(3-methoxy-4-methylbenzoyl)amino]heptanoic acid
CID 24701058
7-[(4-methylbenzoyl)amino]heptanoic acid
CID 24695278
6-[[3,5-bis(5-carboxypentylcarbamoyl)benzoyl]amino]hexanoic acid
CID 71378278
6-[(3-acetamidobenzoyl)amino]hexanoic acid
CID 43170043

Frequently Asked Questions

What is the IUPAC name of 6-[(3-methyl-4-pyrazol-1-ylbenzoyl)amino]hexanoic acid?
The IUPAC name of 6-[(3-methyl-4-pyrazol-1-ylbenzoyl)amino]hexanoic acid (CID 122107628) is 6-[(3-methyl-4-pyrazol-1-ylbenzoyl)amino]hexanoic acid.
What is the SMILES notation for 6-[(3-methyl-4-pyrazol-1-ylbenzoyl)amino]hexanoic acid?
The canonical SMILES for 6-[(3-methyl-4-pyrazol-1-ylbenzoyl)amino]hexanoic acid is Cc1cc(C(=O)NCCCCCC(=O)O)ccc1-n1cccn1.
What is the InChIKey of 6-[(3-methyl-4-pyrazol-1-ylbenzoyl)amino]hexanoic acid?
The InChIKey is JILICRMOFYMBTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-13-12-14(7-8-15(13)20-11-5-10-19-20)17(23)18-9-4-2-3-6-16(21)22/h5,7-8,10-12H,2-4,6,9H2,1H3,(H,18,23)(H,21,22).
What are the key properties of 6-[(3-methyl-4-pyrazol-1-ylbenzoyl)amino]hexanoic acid?
6-[(3-methyl-4-pyrazol-1-ylbenzoyl)amino]hexanoic acid has a molecular weight of 315.37 g/mol, XLogP of 2.56, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-methyl-4-pyrazol-1-ylbenzoyl)amino]hexanoic acid is sourced from PubChem (CID 122107628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).