6-oxo-6-[(5-propan-2-yl-1H-pyrazol-3-yl)amino]hexanoic acid

C12H19N3O3 — CID 104617331

IUPAC6-oxo-6-[(5-propan-2-yl-1H-pyrazol-3-yl)amino]hexanoic acid
SMILESCC(C)c1cc(NC(=O)CCCCC(=O)O)n[nH]1
InChIInChI=1S/C12H19N3O3/c1-8(2)9-7-10(15-14-9)13-11(16)5-3-4-6-12(17)18/h7-8H,3-6H2,1-2H3,(H,17,18)(H2,13,14,15,16)
InChIKeyOEWJHSLMZHCPQS-UHFFFAOYSA-N
MW253.30 g/mol
LogP2.12
Rot. Bonds7

About 6-oxo-6-[(5-propan-2-yl-1H-pyrazol-3-yl)amino]hexanoic acid

6-oxo-6-[(5-propan-2-yl-1H-pyrazol-3-yl)amino]hexanoic acid (PubChem CID 104617331) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is 6-oxo-6-[(5-propan-2-yl-1H-pyrazol-3-yl)amino]hexanoic acid.

Molecular Properties

Compound Name6-oxo-6-[(5-propan-2-yl-1H-pyrazol-3-yl)amino]hexanoic acid
PubChem CID104617331
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Name6-oxo-6-[(5-propan-2-yl-1H-pyrazol-3-yl)amino]hexanoic acid
SMILESCC(C)c1cc(NC(=O)CCCCC(=O)O)n[nH]1
InChIInChI=1S/C12H19N3O3/c1-8(2)9-7-10(15-14-9)13-11(16)5-3-4-6-12(17)18/h7-8H,3-6H2,1-2H3,(H,17,18)(H2,13,14,15,16)
InChIKeyOEWJHSLMZHCPQS-UHFFFAOYSA-N
XLogP2.12
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-N-(5-propan-2-yl-1H-pyrazol-3-yl)pentanamide
CID 104617733
4,4,4-trifluoro-N-(5-propan-2-yl-1H-pyrazol-3-yl)butanamide
CID 113245549
4-amino-4-methyl-N-(5-propan-2-yl-1H-pyrazol-3-yl)pentanamide
CID 104618390
3-amino-N-(5-propan-2-yl-1H-pyrazol-3-yl)butanamide
CID 104618436
2-cyclobutyl-N-(5-propan-2-yl-1H-pyrazol-3-yl)acetamide
CID 103710671
3-amino-N-(5-propan-2-yl-1H-pyrazol-3-yl)pentanamide
CID 104618403
3-(4-chlorophenyl)sulfanyl-N-(5-propan-2-yl-1H-pyrazol-3-yl)propanamide
CID 115776624
3-(4-methylphenyl)sulfanyl-N-(5-propan-2-yl-1H-pyrazol-3-yl)propanamide
CID 104619798
2-amino-N-(5-propan-2-yl-1H-pyrazol-3-yl)propanamide
CID 115976344
N-(5-propan-2-yl-1H-pyrazol-3-yl)benzamide
CID 47404990
3,5,5-trimethyl-N-(5-propan-2-yl-1H-pyrazol-3-yl)hexanamide
CID 112686564
2-amino-N-(5-propan-2-yl-1H-pyrazol-3-yl)butanamide
CID 115976338

Frequently Asked Questions

What is the IUPAC name of 6-oxo-6-[(5-propan-2-yl-1H-pyrazol-3-yl)amino]hexanoic acid?
The IUPAC name of 6-oxo-6-[(5-propan-2-yl-1H-pyrazol-3-yl)amino]hexanoic acid (CID 104617331) is 6-oxo-6-[(5-propan-2-yl-1H-pyrazol-3-yl)amino]hexanoic acid.
What is the SMILES notation for 6-oxo-6-[(5-propan-2-yl-1H-pyrazol-3-yl)amino]hexanoic acid?
The canonical SMILES for 6-oxo-6-[(5-propan-2-yl-1H-pyrazol-3-yl)amino]hexanoic acid is CC(C)c1cc(NC(=O)CCCCC(=O)O)n[nH]1.
What is the InChIKey of 6-oxo-6-[(5-propan-2-yl-1H-pyrazol-3-yl)amino]hexanoic acid?
The InChIKey is OEWJHSLMZHCPQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-8(2)9-7-10(15-14-9)13-11(16)5-3-4-6-12(17)18/h7-8H,3-6H2,1-2H3,(H,17,18)(H2,13,14,15,16).
What are the key properties of 6-oxo-6-[(5-propan-2-yl-1H-pyrazol-3-yl)amino]hexanoic acid?
6-oxo-6-[(5-propan-2-yl-1H-pyrazol-3-yl)amino]hexanoic acid has a molecular weight of 253.30 g/mol, XLogP of 2.12, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-6-[(5-propan-2-yl-1H-pyrazol-3-yl)amino]hexanoic acid is sourced from PubChem (CID 104617331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).