1-(1,3-dimethylpyrazole-4-carbonyl)-3-(3-methylbut-2-enyl)piperidine-3-carboxylic acid

C17H25N3O3 — CID 72883546

IUPAC1-(1,3-dimethylpyrazole-4-carbonyl)-3-(3-methylbut-2-enyl)piperidine-3-carboxylic acid
SMILESCC(C)=CCC1(C(=O)O)CCCN(C(=O)c2cn(C)nc2C)C1
InChIInChI=1S/C17H25N3O3/c1-12(2)6-8-17(16(22)23)7-5-9-20(11-17)15(21)14-10-19(4)18-13(14)3/h6,10H,5,7-9,11H2,1-4H3,(H,22,23)
InChIKeyLDANZHWMRHGYHL-UHFFFAOYSA-N
MW319.41 g/mol
LogP2.39
Rot. Bonds4

About 1-(1,3-dimethylpyrazole-4-carbonyl)-3-(3-methylbut-2-enyl)piperidine-3-carboxylic acid

1-(1,3-dimethylpyrazole-4-carbonyl)-3-(3-methylbut-2-enyl)piperidine-3-carboxylic acid (PubChem CID 72883546) has the molecular formula C17H25N3O3 and a molecular weight of 319.41 g/mol. Its IUPAC name is 1-(1,3-dimethylpyrazole-4-carbonyl)-3-(3-methylbut-2-enyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(1,3-dimethylpyrazole-4-carbonyl)-3-(3-methylbut-2-enyl)piperidine-3-carboxylic acid
PubChem CID72883546
Molecular FormulaC17H25N3O3
Molecular Weight319.41 g/mol
Exact Mass319.19
IUPAC Name1-(1,3-dimethylpyrazole-4-carbonyl)-3-(3-methylbut-2-enyl)piperidine-3-carboxylic acid
SMILESCC(C)=CCC1(C(=O)O)CCCN(C(=O)c2cn(C)nc2C)C1
InChIInChI=1S/C17H25N3O3/c1-12(2)6-8-17(16(22)23)7-5-9-20(11-17)15(21)14-10-19(4)18-13(14)3/h6,10H,5,7-9,11H2,1-4H3,(H,22,23)
InChIKeyLDANZHWMRHGYHL-UHFFFAOYSA-N
XLogP2.39
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dimethylpyrazole-4-carbonyl)-3-(3-methylbut-2-enyl)piperidine-3-carboxylic acid?
The IUPAC name of 1-(1,3-dimethylpyrazole-4-carbonyl)-3-(3-methylbut-2-enyl)piperidine-3-carboxylic acid (CID 72883546) is 1-(1,3-dimethylpyrazole-4-carbonyl)-3-(3-methylbut-2-enyl)piperidine-3-carboxylic acid.
What is the SMILES notation for 1-(1,3-dimethylpyrazole-4-carbonyl)-3-(3-methylbut-2-enyl)piperidine-3-carboxylic acid?
The canonical SMILES for 1-(1,3-dimethylpyrazole-4-carbonyl)-3-(3-methylbut-2-enyl)piperidine-3-carboxylic acid is CC(C)=CCC1(C(=O)O)CCCN(C(=O)c2cn(C)nc2C)C1.
What is the InChIKey of 1-(1,3-dimethylpyrazole-4-carbonyl)-3-(3-methylbut-2-enyl)piperidine-3-carboxylic acid?
The InChIKey is LDANZHWMRHGYHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O3/c1-12(2)6-8-17(16(22)23)7-5-9-20(11-17)15(21)14-10-19(4)18-13(14)3/h6,10H,5,7-9,11H2,1-4H3,(H,22,23).
What are the key properties of 1-(1,3-dimethylpyrazole-4-carbonyl)-3-(3-methylbut-2-enyl)piperidine-3-carboxylic acid?
1-(1,3-dimethylpyrazole-4-carbonyl)-3-(3-methylbut-2-enyl)piperidine-3-carboxylic acid has a molecular weight of 319.41 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dimethylpyrazole-4-carbonyl)-3-(3-methylbut-2-enyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 72883546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).