5-(4-methylidenepiperidine-1-carbonyl)-1-phenylpyrazole-3-carboxylic acid

C17H17N3O3 — CID 167976779

IUPAC5-(4-methylidenepiperidine-1-carbonyl)-1-phenylpyrazole-3-carboxylic acid
SMILESC=C1CCN(C(=O)c2cc(C(=O)O)nn2-c2ccccc2)CC1
InChIInChI=1S/C17H17N3O3/c1-12-7-9-19(10-8-12)16(21)15-11-14(17(22)23)18-20(15)13-5-3-2-4-6-13/h2-6,11H,1,7-10H2,(H,22,23)
InChIKeyJFRINAFEXRZBDT-UHFFFAOYSA-N
MW311.34 g/mol
LogP2.36
Rot. Bonds3

About 5-(4-methylidenepiperidine-1-carbonyl)-1-phenylpyrazole-3-carboxylic acid

5-(4-methylidenepiperidine-1-carbonyl)-1-phenylpyrazole-3-carboxylic acid (PubChem CID 167976779) has the molecular formula C17H17N3O3 and a molecular weight of 311.34 g/mol. Its IUPAC name is 5-(4-methylidenepiperidine-1-carbonyl)-1-phenylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(4-methylidenepiperidine-1-carbonyl)-1-phenylpyrazole-3-carboxylic acid
PubChem CID167976779
Molecular FormulaC17H17N3O3
Molecular Weight311.34 g/mol
Exact Mass311.13
IUPAC Name5-(4-methylidenepiperidine-1-carbonyl)-1-phenylpyrazole-3-carboxylic acid
SMILESC=C1CCN(C(=O)c2cc(C(=O)O)nn2-c2ccccc2)CC1
InChIInChI=1S/C17H17N3O3/c1-12-7-9-19(10-8-12)16(21)15-11-14(17(22)23)18-20(15)13-5-3-2-4-6-13/h2-6,11H,1,7-10H2,(H,22,23)
InChIKeyJFRINAFEXRZBDT-UHFFFAOYSA-N
XLogP2.36
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 52.36
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 5-(4-methylidenepiperidine-1-carbonyl)-1-phenylpyrazole-3-carboxylic acid?
The IUPAC name of 5-(4-methylidenepiperidine-1-carbonyl)-1-phenylpyrazole-3-carboxylic acid (CID 167976779) is 5-(4-methylidenepiperidine-1-carbonyl)-1-phenylpyrazole-3-carboxylic acid.
What is the SMILES notation for 5-(4-methylidenepiperidine-1-carbonyl)-1-phenylpyrazole-3-carboxylic acid?
The canonical SMILES for 5-(4-methylidenepiperidine-1-carbonyl)-1-phenylpyrazole-3-carboxylic acid is C=C1CCN(C(=O)c2cc(C(=O)O)nn2-c2ccccc2)CC1.
What is the InChIKey of 5-(4-methylidenepiperidine-1-carbonyl)-1-phenylpyrazole-3-carboxylic acid?
The InChIKey is JFRINAFEXRZBDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3/c1-12-7-9-19(10-8-12)16(21)15-11-14(17(22)23)18-20(15)13-5-3-2-4-6-13/h2-6,11H,1,7-10H2,(H,22,23).
What are the key properties of 5-(4-methylidenepiperidine-1-carbonyl)-1-phenylpyrazole-3-carboxylic acid?
5-(4-methylidenepiperidine-1-carbonyl)-1-phenylpyrazole-3-carboxylic acid has a molecular weight of 311.34 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylidenepiperidine-1-carbonyl)-1-phenylpyrazole-3-carboxylic acid is sourced from PubChem (CID 167976779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).