(3S)-1-(3-chloro-4-isocyanophenyl)-4-(5-fluoroindazol-2-yl)-3-hydroxy-3-methylbutan-2-one

C₁₉H₁₅ClFN₃O₂ — CID 146999471

About (3S)-1-(3-chloro-4-isocyanophenyl)-4-(5-fluoroindazol-2-yl)-3-hydroxy-3-methylbutan-2-one

(3S)-1-(3-chloro-4-isocyanophenyl)-4-(5-fluoroindazol-2-yl)-3-hydroxy-3-methylbutan-2-one (PubChem CID 146999471) has the molecular formula C₁₉H₁₅ClFN₃O₂ and a molecular weight of 371.80 g/mol. Its IUPAC name is (3S)-1-(3-chloro-4-isocyanophenyl)-4-(5-fluoroindazol-2-yl)-3-hydroxy-3-methylbutan-2-one.

Molecular Properties

• Compound Name: (3S)-1-(3-chloro-4-isocyanophenyl)-4-(5-fluoroindazol-2-yl)-3-hydroxy-3-methylbutan-2-one
• PubChem CID: 146999471
• Molecular Formula: C₁₉H₁₅ClFN₃O₂
• Molecular Weight: 371.80 g/mol
• Exact Mass: 371.08
• IUPAC Name: (3S)-1-(3-chloro-4-isocyanophenyl)-4-(5-fluoroindazol-2-yl)-3-hydroxy-3-methylbutan-2-one
• SMILES: [C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2cc3cc(F)ccc3n2)cc1Cl
• InChI: InChI=1S/C19H15ClFN3O2/c1-19(26,11-24-10-13-9-14(21)4-6-16(13)23-24)18(25)8-12-3-5-17(22-2)15(20)7-12/h3-7,9-10,26H,8,11H2,1H3/t19-/m0/s1
• InChIKey: ARTDQXYQSGHWQP-IBGZPJMESA-N
• XLogP: 3.94
• TPSA: 59.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	371.80
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(3-chloro-4-isocyanophenyl)-4-(5-fluoroindazol-2-yl)-3-hydroxy-3-methylbutan-2-one?

The IUPAC name of (3S)-1-(3-chloro-4-isocyanophenyl)-4-(5-fluoroindazol-2-yl)-3-hydroxy-3-methylbutan-2-one (CID 146999471) is (3S)-1-(3-chloro-4-isocyanophenyl)-4-(5-fluoroindazol-2-yl)-3-hydroxy-3-methylbutan-2-one.

What is the SMILES notation for (3S)-1-(3-chloro-4-isocyanophenyl)-4-(5-fluoroindazol-2-yl)-3-hydroxy-3-methylbutan-2-one?

The canonical SMILES for (3S)-1-(3-chloro-4-isocyanophenyl)-4-(5-fluoroindazol-2-yl)-3-hydroxy-3-methylbutan-2-one is [C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2cc3cc(F)ccc3n2)cc1Cl.

What is the InChIKey of (3S)-1-(3-chloro-4-isocyanophenyl)-4-(5-fluoroindazol-2-yl)-3-hydroxy-3-methylbutan-2-one?

The InChIKey is ARTDQXYQSGHWQP-IBGZPJMESA-N. The full InChI is InChI=1S/C19H15ClFN3O2/c1-19(26,11-24-10-13-9-14(21)4-6-16(13)23-24)18(25)8-12-3-5-17(22-2)15(20)7-12/h3-7,9-10,26H,8,11H2,1H3/t19-/m0/s1.

What are the key properties of (3S)-1-(3-chloro-4-isocyanophenyl)-4-(5-fluoroindazol-2-yl)-3-hydroxy-3-methylbutan-2-one?

(3S)-1-(3-chloro-4-isocyanophenyl)-4-(5-fluoroindazol-2-yl)-3-hydroxy-3-methylbutan-2-one has a molecular weight of 371.80 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-(3-chloro-4-isocyanophenyl)-4-(5-fluoroindazol-2-yl)-3-hydroxy-3-methylbutan-2-one is sourced from PubChem (CID 146999471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 146999471 — identifiers, structure, computed properties (public domain)

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