(5-fluoro-2-nitrophenyl) (E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enoate

C17H17ClFN3O4 — CID 52893791

About (5-fluoro-2-nitrophenyl) (E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enoate

(5-fluoro-2-nitrophenyl) (E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enoate (PubChem CID 52893791) has the molecular formula C17H17ClFN3O4 and a molecular weight of 381.79 g/mol. Its IUPAC name is (5-fluoro-2-nitrophenyl) (E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enoate.

Molecular Properties

• Compound Name: (5-fluoro-2-nitrophenyl) (E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enoate
• PubChem CID: 52893791
• Molecular Formula: C17H17ClFN3O4
• Molecular Weight: 381.79 g/mol
• Exact Mass: 381.09
• IUPAC Name: (5-fluoro-2-nitrophenyl) (E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enoate
• SMILES: Cc1nn(CC(C)C)c(Cl)c1/C=C/C(=O)Oc1cc(F)ccc1[N+](=O)[O-]
• InChI: InChI=1S/C17H17ClFN3O4/c1-10(2)9-21-17(18)13(11(3)20-21)5-7-16(23)26-15-8-12(19)4-6-14(15)22(24)25/h4-8,10H,9H2,1-3H3/b7-5+
• InChIKey: AVZSBDPTFVQVQI-FNORWQNLSA-N
• XLogP: 4.17
• TPSA: 87.26 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	381.79
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5-fluoro-2-nitrophenyl) (E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enoate?

The IUPAC name of (5-fluoro-2-nitrophenyl) (E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enoate (CID 52893791) is (5-fluoro-2-nitrophenyl) (E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enoate.

What is the SMILES notation for (5-fluoro-2-nitrophenyl) (E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enoate?

The canonical SMILES for (5-fluoro-2-nitrophenyl) (E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enoate is Cc1nn(CC(C)C)c(Cl)c1/C=C/C(=O)Oc1cc(F)ccc1[N+](=O)[O-].

What is the InChIKey of (5-fluoro-2-nitrophenyl) (E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enoate?

The InChIKey is AVZSBDPTFVQVQI-FNORWQNLSA-N. The full InChI is InChI=1S/C17H17ClFN3O4/c1-10(2)9-21-17(18)13(11(3)20-21)5-7-16(23)26-15-8-12(19)4-6-14(15)22(24)25/h4-8,10H,9H2,1-3H3/b7-5+.

What are the key properties of (5-fluoro-2-nitrophenyl) (E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enoate?

(5-fluoro-2-nitrophenyl) (E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enoate has a molecular weight of 381.79 g/mol, XLogP of 4.17, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5-fluoro-2-nitrophenyl) (E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enoate is sourced from PubChem (CID 52893791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).