2,4-bis(6-fluoro-5-nitroindazol-1-yl)pentan-3-one

C19H14F2N6O5 — CID 151715258

IUPAC2,4-bis(6-fluoro-5-nitroindazol-1-yl)pentan-3-one
SMILESCC(C(=O)C(C)n1ncc2cc([N+](=O)[O-])c(F)cc21)n1ncc2cc([N+](=O)[O-])c(F)cc21
InChIInChI=1S/C19H14F2N6O5/c1-9(24-15-5-13(20)17(26(29)30)3-11(15)7-22-24)19(28)10(2)25-16-6-14(21)18(27(31)32)4-12(16)8-23-25/h3-10H,1-2H3
InChIKeyRHKMZONNWNPWEY-UHFFFAOYSA-N
MW444.35 g/mol
LogP3.87
Rot. Bonds6

About 2,4-bis(6-fluoro-5-nitroindazol-1-yl)pentan-3-one

2,4-bis(6-fluoro-5-nitroindazol-1-yl)pentan-3-one (PubChem CID 151715258) has the molecular formula C19H14F2N6O5 and a molecular weight of 444.35 g/mol. Its IUPAC name is 2,4-bis(6-fluoro-5-nitroindazol-1-yl)pentan-3-one.

Molecular Properties

Compound Name2,4-bis(6-fluoro-5-nitroindazol-1-yl)pentan-3-one
PubChem CID151715258
Molecular FormulaC19H14F2N6O5
Molecular Weight444.35 g/mol
Exact Mass444.10
IUPAC Name2,4-bis(6-fluoro-5-nitroindazol-1-yl)pentan-3-one
SMILESCC(C(=O)C(C)n1ncc2cc([N+](=O)[O-])c(F)cc21)n1ncc2cc([N+](=O)[O-])c(F)cc21
InChIInChI=1S/C19H14F2N6O5/c1-9(24-15-5-13(20)17(26(29)30)3-11(15)7-22-24)19(28)10(2)25-16-6-14(21)18(27(31)32)4-12(16)8-23-25/h3-10H,1-2H3
InChIKeyRHKMZONNWNPWEY-UHFFFAOYSA-N
XLogP3.87
TPSA138.99 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.35
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4-bis(6-fluoro-5-nitroindazol-1-yl)pentan-3-one?
The IUPAC name of 2,4-bis(6-fluoro-5-nitroindazol-1-yl)pentan-3-one (CID 151715258) is 2,4-bis(6-fluoro-5-nitroindazol-1-yl)pentan-3-one.
What is the SMILES notation for 2,4-bis(6-fluoro-5-nitroindazol-1-yl)pentan-3-one?
The canonical SMILES for 2,4-bis(6-fluoro-5-nitroindazol-1-yl)pentan-3-one is CC(C(=O)C(C)n1ncc2cc([N+](=O)[O-])c(F)cc21)n1ncc2cc([N+](=O)[O-])c(F)cc21.
What is the InChIKey of 2,4-bis(6-fluoro-5-nitroindazol-1-yl)pentan-3-one?
The InChIKey is RHKMZONNWNPWEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F2N6O5/c1-9(24-15-5-13(20)17(26(29)30)3-11(15)7-22-24)19(28)10(2)25-16-6-14(21)18(27(31)32)4-12(16)8-23-25/h3-10H,1-2H3.
What are the key properties of 2,4-bis(6-fluoro-5-nitroindazol-1-yl)pentan-3-one?
2,4-bis(6-fluoro-5-nitroindazol-1-yl)pentan-3-one has a molecular weight of 444.35 g/mol, XLogP of 3.87, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(6-fluoro-5-nitroindazol-1-yl)pentan-3-one is sourced from PubChem (CID 151715258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).