N-[(2E,4Z)-4-chloro-5-(methylideneamino)-5-(triazol-2-yl)penta-2,4-dien-2-yl]-1-(2-methyl-1-oxoisoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide

C23H18ClF3N8O2 — CID 135137109

About N-[(2E,4Z)-4-chloro-5-(methylideneamino)-5-(triazol-2-yl)penta-2,4-dien-2-yl]-1-(2-methyl-1-oxoisoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide

N-[(2E,4Z)-4-chloro-5-(methylideneamino)-5-(triazol-2-yl)penta-2,4-dien-2-yl]-1-(2-methyl-1-oxoisoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 135137109) has the molecular formula C23H18ClF3N8O2 and a molecular weight of 530.90 g/mol. Its IUPAC name is N-[(2E,4Z)-4-chloro-5-(methylideneamino)-5-(triazol-2-yl)penta-2,4-dien-2-yl]-1-(2-methyl-1-oxoisoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[(2E,4Z)-4-chloro-5-(methylideneamino)-5-(triazol-2-yl)penta-2,4-dien-2-yl]-1-(2-methyl-1-oxoisoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
• PubChem CID: 135137109
• Molecular Formula: C23H18ClF3N8O2
• Molecular Weight: 530.90 g/mol
• Exact Mass: 530.12
• IUPAC Name: N-[(2E,4Z)-4-chloro-5-(methylideneamino)-5-(triazol-2-yl)penta-2,4-dien-2-yl]-1-(2-methyl-1-oxoisoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
• SMILES: C=N/C(=C(Cl)\C=C(/C)NC(=O)c1cnn(-c2cccc3c(=O)n(C)ccc23)c1C(F)(F)F)n1nccn1
• InChI: InChI=1S/C23H18ClF3N8O2/c1-13(11-17(24)20(28-2)35-29-8-9-30-35)32-21(36)16-12-31-34(19(16)23(25,26)27)18-6-4-5-15-14(18)7-10-33(3)22(15)37/h4-12H,2H2,1,3H3,(H,32,36)/b13-11+,20-17-
• InChIKey: MHWPEJDAHDIZJS-AISDWTNTSA-N
• XLogP: 3.73
• TPSA: 111.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.90
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2E,4Z)-4-chloro-5-(methylideneamino)-5-(triazol-2-yl)penta-2,4-dien-2-yl]-1-(2-methyl-1-oxoisoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide?

The IUPAC name of N-[(2E,4Z)-4-chloro-5-(methylideneamino)-5-(triazol-2-yl)penta-2,4-dien-2-yl]-1-(2-methyl-1-oxoisoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 135137109) is N-[(2E,4Z)-4-chloro-5-(methylideneamino)-5-(triazol-2-yl)penta-2,4-dien-2-yl]-1-(2-methyl-1-oxoisoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide.

What is the SMILES notation for N-[(2E,4Z)-4-chloro-5-(methylideneamino)-5-(triazol-2-yl)penta-2,4-dien-2-yl]-1-(2-methyl-1-oxoisoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide?

The canonical SMILES for N-[(2E,4Z)-4-chloro-5-(methylideneamino)-5-(triazol-2-yl)penta-2,4-dien-2-yl]-1-(2-methyl-1-oxoisoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide is C=N/C(=C(Cl)\C=C(/C)NC(=O)c1cnn(-c2cccc3c(=O)n(C)ccc23)c1C(F)(F)F)n1nccn1.

What is the InChIKey of N-[(2E,4Z)-4-chloro-5-(methylideneamino)-5-(triazol-2-yl)penta-2,4-dien-2-yl]-1-(2-methyl-1-oxoisoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide?

The InChIKey is MHWPEJDAHDIZJS-AISDWTNTSA-N. The full InChI is InChI=1S/C23H18ClF3N8O2/c1-13(11-17(24)20(28-2)35-29-8-9-30-35)32-21(36)16-12-31-34(19(16)23(25,26)27)18-6-4-5-15-14(18)7-10-33(3)22(15)37/h4-12H,2H2,1,3H3,(H,32,36)/b13-11+,20-17-.

What are the key properties of N-[(2E,4Z)-4-chloro-5-(methylideneamino)-5-(triazol-2-yl)penta-2,4-dien-2-yl]-1-(2-methyl-1-oxoisoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide?

N-[(2E,4Z)-4-chloro-5-(methylideneamino)-5-(triazol-2-yl)penta-2,4-dien-2-yl]-1-(2-methyl-1-oxoisoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 530.90 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2E,4Z)-4-chloro-5-(methylideneamino)-5-(triazol-2-yl)penta-2,4-dien-2-yl]-1-(2-methyl-1-oxoisoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 135137109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).