1-[6-[2-[(2E)-2-[(1-cyclopentylpiperidin-4-ylidene)methyl]penta-2,4-dienoxy]-5-methylphenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid

C33H35F3N4O3 — CID 130242383

About 1-[6-[2-[(2E)-2-[(1-cyclopentylpiperidin-4-ylidene)methyl]penta-2,4-dienoxy]-5-methylphenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid

1-[6-[2-[(2E)-2-[(1-cyclopentylpiperidin-4-ylidene)methyl]penta-2,4-dienoxy]-5-methylphenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 130242383) has the molecular formula C33H35F3N4O3 and a molecular weight of 592.66 g/mol. Its IUPAC name is 1-[6-[2-[(2E)-2-[(1-cyclopentylpiperidin-4-ylidene)methyl]penta-2,4-dienoxy]-5-methylphenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[6-[2-[(2E)-2-[(1-cyclopentylpiperidin-4-ylidene)methyl]penta-2,4-dienoxy]-5-methylphenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
• PubChem CID: 130242383
• Molecular Formula: C33H35F3N4O3
• Molecular Weight: 592.66 g/mol
• Exact Mass: 592.27
• IUPAC Name: 1-[6-[2-[(2E)-2-[(1-cyclopentylpiperidin-4-ylidene)methyl]penta-2,4-dienoxy]-5-methylphenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
• SMILES: C=C/C=C(\C=C1CCN(C2CCCC2)CC1)COc1ccc(C)cc1-c1cccc(-n2ncc(C(=O)O)c2C(F)(F)F)n1
• InChI: InChI=1S/C33H35F3N4O3/c1-3-7-24(19-23-14-16-39(17-15-23)25-8-4-5-9-25)21-43-29-13-12-22(2)18-26(29)28-10-6-11-30(38-28)40-31(33(34,35)36)27(20-37-40)32(41)42/h3,6-7,10-13,18-20,25H,1,4-5,8-9,14-17,21H2,2H3,(H,41,42)/b24-7+
• InChIKey: CRWDNUCNCUZMIO-HCBMXOAHSA-N
• XLogP: 7.42
• TPSA: 80.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.66
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[6-[2-[(2E)-2-[(1-cyclopentylpiperidin-4-ylidene)methyl]penta-2,4-dienoxy]-5-methylphenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?

The IUPAC name of 1-[6-[2-[(2E)-2-[(1-cyclopentylpiperidin-4-ylidene)methyl]penta-2,4-dienoxy]-5-methylphenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 130242383) is 1-[6-[2-[(2E)-2-[(1-cyclopentylpiperidin-4-ylidene)methyl]penta-2,4-dienoxy]-5-methylphenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.

What is the SMILES notation for 1-[6-[2-[(2E)-2-[(1-cyclopentylpiperidin-4-ylidene)methyl]penta-2,4-dienoxy]-5-methylphenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?

The canonical SMILES for 1-[6-[2-[(2E)-2-[(1-cyclopentylpiperidin-4-ylidene)methyl]penta-2,4-dienoxy]-5-methylphenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is C=C/C=C(\C=C1CCN(C2CCCC2)CC1)COc1ccc(C)cc1-c1cccc(-n2ncc(C(=O)O)c2C(F)(F)F)n1.

What is the InChIKey of 1-[6-[2-[(2E)-2-[(1-cyclopentylpiperidin-4-ylidene)methyl]penta-2,4-dienoxy]-5-methylphenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?

The InChIKey is CRWDNUCNCUZMIO-HCBMXOAHSA-N. The full InChI is InChI=1S/C33H35F3N4O3/c1-3-7-24(19-23-14-16-39(17-15-23)25-8-4-5-9-25)21-43-29-13-12-22(2)18-26(29)28-10-6-11-30(38-28)40-31(33(34,35)36)27(20-37-40)32(41)42/h3,6-7,10-13,18-20,25H,1,4-5,8-9,14-17,21H2,2H3,(H,41,42)/b24-7+.

What are the key properties of 1-[6-[2-[(2E)-2-[(1-cyclopentylpiperidin-4-ylidene)methyl]penta-2,4-dienoxy]-5-methylphenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?

1-[6-[2-[(2E)-2-[(1-cyclopentylpiperidin-4-ylidene)methyl]penta-2,4-dienoxy]-5-methylphenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 592.66 g/mol, XLogP of 7.42, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[2-[(2E)-2-[(1-cyclopentylpiperidin-4-ylidene)methyl]penta-2,4-dienoxy]-5-methylphenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 130242383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).