4-(aminomethyl)-6-[5-[3-chloro-2-fluoro-6-isocyano-5-[1-(trifluoromethyl)cyclopropyl]oxyphenyl]-1-methylpyrazol-4-yl]-2H-phthalazin-1-one

C24H17ClF4N6O2 — CID 176640284

About 4-(aminomethyl)-6-[5-[3-chloro-2-fluoro-6-isocyano-5-[1-(trifluoromethyl)cyclopropyl]oxyphenyl]-1-methylpyrazol-4-yl]-2H-phthalazin-1-one

4-(aminomethyl)-6-[5-[3-chloro-2-fluoro-6-isocyano-5-[1-(trifluoromethyl)cyclopropyl]oxyphenyl]-1-methylpyrazol-4-yl]-2H-phthalazin-1-one (PubChem CID 176640284) has the molecular formula C24H17ClF4N6O2 and a molecular weight of 532.89 g/mol. Its IUPAC name is 4-(aminomethyl)-6-[5-[3-chloro-2-fluoro-6-isocyano-5-[1-(trifluoromethyl)cyclopropyl]oxyphenyl]-1-methylpyrazol-4-yl]-2H-phthalazin-1-one.

Molecular Properties

• Compound Name: 4-(aminomethyl)-6-[5-[3-chloro-2-fluoro-6-isocyano-5-[1-(trifluoromethyl)cyclopropyl]oxyphenyl]-1-methylpyrazol-4-yl]-2H-phthalazin-1-one
• PubChem CID: 176640284
• Molecular Formula: C24H17ClF4N6O2
• Molecular Weight: 532.89 g/mol
• Exact Mass: 532.10
• IUPAC Name: 4-(aminomethyl)-6-[5-[3-chloro-2-fluoro-6-isocyano-5-[1-(trifluoromethyl)cyclopropyl]oxyphenyl]-1-methylpyrazol-4-yl]-2H-phthalazin-1-one
• SMILES: [C-]#[N+]c1c(OC2(C(F)(F)F)CC2)cc(Cl)c(F)c1-c1c(-c2ccc3c(=O)[nH]nc(CN)c3c2)cnn1C
• InChI: InChI=1S/C24H17ClF4N6O2/c1-31-20-17(37-23(5-6-23)24(27,28)29)8-15(25)19(26)18(20)21-14(10-32-35(21)2)11-3-4-12-13(7-11)16(9-30)33-34-22(12)36/h3-4,7-8,10H,5-6,9,30H2,2H3,(H,34,36)
• InChIKey: NMECAEVLJXWRSR-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 103.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.89
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-6-[5-[3-chloro-2-fluoro-6-isocyano-5-[1-(trifluoromethyl)cyclopropyl]oxyphenyl]-1-methylpyrazol-4-yl]-2H-phthalazin-1-one?

The IUPAC name of 4-(aminomethyl)-6-[5-[3-chloro-2-fluoro-6-isocyano-5-[1-(trifluoromethyl)cyclopropyl]oxyphenyl]-1-methylpyrazol-4-yl]-2H-phthalazin-1-one (CID 176640284) is 4-(aminomethyl)-6-[5-[3-chloro-2-fluoro-6-isocyano-5-[1-(trifluoromethyl)cyclopropyl]oxyphenyl]-1-methylpyrazol-4-yl]-2H-phthalazin-1-one.

What is the SMILES notation for 4-(aminomethyl)-6-[5-[3-chloro-2-fluoro-6-isocyano-5-[1-(trifluoromethyl)cyclopropyl]oxyphenyl]-1-methylpyrazol-4-yl]-2H-phthalazin-1-one?

The canonical SMILES for 4-(aminomethyl)-6-[5-[3-chloro-2-fluoro-6-isocyano-5-[1-(trifluoromethyl)cyclopropyl]oxyphenyl]-1-methylpyrazol-4-yl]-2H-phthalazin-1-one is [C-]#[N+]c1c(OC2(C(F)(F)F)CC2)cc(Cl)c(F)c1-c1c(-c2ccc3c(=O)[nH]nc(CN)c3c2)cnn1C.

What is the InChIKey of 4-(aminomethyl)-6-[5-[3-chloro-2-fluoro-6-isocyano-5-[1-(trifluoromethyl)cyclopropyl]oxyphenyl]-1-methylpyrazol-4-yl]-2H-phthalazin-1-one?

The InChIKey is NMECAEVLJXWRSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClF4N6O2/c1-31-20-17(37-23(5-6-23)24(27,28)29)8-15(25)19(26)18(20)21-14(10-32-35(21)2)11-3-4-12-13(7-11)16(9-30)33-34-22(12)36/h3-4,7-8,10H,5-6,9,30H2,2H3,(H,34,36).

What are the key properties of 4-(aminomethyl)-6-[5-[3-chloro-2-fluoro-6-isocyano-5-[1-(trifluoromethyl)cyclopropyl]oxyphenyl]-1-methylpyrazol-4-yl]-2H-phthalazin-1-one?

4-(aminomethyl)-6-[5-[3-chloro-2-fluoro-6-isocyano-5-[1-(trifluoromethyl)cyclopropyl]oxyphenyl]-1-methylpyrazol-4-yl]-2H-phthalazin-1-one has a molecular weight of 532.89 g/mol, XLogP of 5.27, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(aminomethyl)-6-[5-[3-chloro-2-fluoro-6-isocyano-5-[1-(trifluoromethyl)cyclopropyl]oxyphenyl]-1-methylpyrazol-4-yl]-2H-phthalazin-1-one is sourced from PubChem (CID 176640284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).