1-(cyclohex-3-ene-1-carbonyl)-4-(4-methylpyrazol-1-yl)piperidine-4-carboxylic acid

C17H23N3O3 — CID 70781523

IUPAC1-(cyclohex-3-ene-1-carbonyl)-4-(4-methylpyrazol-1-yl)piperidine-4-carboxylic acid
SMILESCc1cnn(C2(C(=O)O)CCN(C(=O)C3CC=CCC3)CC2)c1
InChIInChI=1S/C17H23N3O3/c1-13-11-18-20(12-13)17(16(22)23)7-9-19(10-8-17)15(21)14-5-3-2-4-6-14/h2-3,11-12,14H,4-10H2,1H3,(H,22,23)
InChIKeyYQHZLEMFWPLHCS-UHFFFAOYSA-N
MW317.39 g/mol
LogP1.95
Rot. Bonds3

About 1-(cyclohex-3-ene-1-carbonyl)-4-(4-methylpyrazol-1-yl)piperidine-4-carboxylic acid

1-(cyclohex-3-ene-1-carbonyl)-4-(4-methylpyrazol-1-yl)piperidine-4-carboxylic acid (PubChem CID 70781523) has the molecular formula C17H23N3O3 and a molecular weight of 317.39 g/mol. Its IUPAC name is 1-(cyclohex-3-ene-1-carbonyl)-4-(4-methylpyrazol-1-yl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(cyclohex-3-ene-1-carbonyl)-4-(4-methylpyrazol-1-yl)piperidine-4-carboxylic acid
PubChem CID70781523
Molecular FormulaC17H23N3O3
Molecular Weight317.39 g/mol
Exact Mass317.17
IUPAC Name1-(cyclohex-3-ene-1-carbonyl)-4-(4-methylpyrazol-1-yl)piperidine-4-carboxylic acid
SMILESCc1cnn(C2(C(=O)O)CCN(C(=O)C3CC=CCC3)CC2)c1
InChIInChI=1S/C17H23N3O3/c1-13-11-18-20(12-13)17(16(22)23)7-9-19(10-8-17)15(21)14-5-3-2-4-6-14/h2-3,11-12,14H,4-10H2,1H3,(H,22,23)
InChIKeyYQHZLEMFWPLHCS-UHFFFAOYSA-N
XLogP1.95
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 51.95
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-(cyclohex-3-ene-1-carbonyl)-4-(4-methylpyrazol-1-yl)piperidine-4-carboxylic acid?
The IUPAC name of 1-(cyclohex-3-ene-1-carbonyl)-4-(4-methylpyrazol-1-yl)piperidine-4-carboxylic acid (CID 70781523) is 1-(cyclohex-3-ene-1-carbonyl)-4-(4-methylpyrazol-1-yl)piperidine-4-carboxylic acid.
What is the SMILES notation for 1-(cyclohex-3-ene-1-carbonyl)-4-(4-methylpyrazol-1-yl)piperidine-4-carboxylic acid?
The canonical SMILES for 1-(cyclohex-3-ene-1-carbonyl)-4-(4-methylpyrazol-1-yl)piperidine-4-carboxylic acid is Cc1cnn(C2(C(=O)O)CCN(C(=O)C3CC=CCC3)CC2)c1.
What is the InChIKey of 1-(cyclohex-3-ene-1-carbonyl)-4-(4-methylpyrazol-1-yl)piperidine-4-carboxylic acid?
The InChIKey is YQHZLEMFWPLHCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3/c1-13-11-18-20(12-13)17(16(22)23)7-9-19(10-8-17)15(21)14-5-3-2-4-6-14/h2-3,11-12,14H,4-10H2,1H3,(H,22,23).
What are the key properties of 1-(cyclohex-3-ene-1-carbonyl)-4-(4-methylpyrazol-1-yl)piperidine-4-carboxylic acid?
1-(cyclohex-3-ene-1-carbonyl)-4-(4-methylpyrazol-1-yl)piperidine-4-carboxylic acid has a molecular weight of 317.39 g/mol, XLogP of 1.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohex-3-ene-1-carbonyl)-4-(4-methylpyrazol-1-yl)piperidine-4-carboxylic acid is sourced from PubChem (CID 70781523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).