4-(3-methoxy-3-oxopropyl)-5-methyl-2-(1-methylindazol-5-yl)benzenediazonium tetrafluoroborate

C19H19BF4N4O2 — CID 86640869

IUPAC4-(3-methoxy-3-oxopropyl)-5-methyl-2-(1-methylindazol-5-yl)benzenediazonium tetrafluoroborate
SMILESCOC(=O)CCc1cc(-c2ccc3c(cnn3C)c2)c([N+]#N)cc1C.F[B-](F)(F)F
InChIInChI=1S/C19H19N4O2.BF4/c1-12-8-17(22-20)16(10-13(12)5-7-19(24)25-3)14-4-6-18-15(9-14)11-21-23(18)2;2-1(3,4)5/h4,6,8-11H,5,7H2,1-3H3;/q+1;-1
InChIKeyDQPNYTGPEFETEK-UHFFFAOYSA-N
MW422.19 g/mol
LogP5.44
Rot. Bonds4

About 4-(3-methoxy-3-oxopropyl)-5-methyl-2-(1-methylindazol-5-yl)benzenediazonium tetrafluoroborate

4-(3-methoxy-3-oxopropyl)-5-methyl-2-(1-methylindazol-5-yl)benzenediazonium tetrafluoroborate (PubChem CID 86640869) has the molecular formula C19H19BF4N4O2 and a molecular weight of 422.19 g/mol. Its IUPAC name is 4-(3-methoxy-3-oxopropyl)-5-methyl-2-(1-methylindazol-5-yl)benzenediazonium tetrafluoroborate.

Molecular Properties

Compound Name4-(3-methoxy-3-oxopropyl)-5-methyl-2-(1-methylindazol-5-yl)benzenediazonium tetrafluoroborate
PubChem CID86640869
Molecular FormulaC19H19BF4N4O2
Molecular Weight422.19 g/mol
Exact Mass422.15
IUPAC Name4-(3-methoxy-3-oxopropyl)-5-methyl-2-(1-methylindazol-5-yl)benzenediazonium tetrafluoroborate
SMILESCOC(=O)CCc1cc(-c2ccc3c(cnn3C)c2)c([N+]#N)cc1C.F[B-](F)(F)F
InChIInChI=1S/C19H19N4O2.BF4/c1-12-8-17(22-20)16(10-13(12)5-7-19(24)25-3)14-4-6-18-15(9-14)11-21-23(18)2;2-1(3,4)5/h4,6,8-11H,5,7H2,1-3H3;/q+1;-1
InChIKeyDQPNYTGPEFETEK-UHFFFAOYSA-N
XLogP5.44
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.19
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Azo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxy-3-oxopropyl)-5-methyl-2-(1-methylindazol-5-yl)benzenediazonium tetrafluoroborate?
The IUPAC name of 4-(3-methoxy-3-oxopropyl)-5-methyl-2-(1-methylindazol-5-yl)benzenediazonium tetrafluoroborate (CID 86640869) is 4-(3-methoxy-3-oxopropyl)-5-methyl-2-(1-methylindazol-5-yl)benzenediazonium tetrafluoroborate.
What is the SMILES notation for 4-(3-methoxy-3-oxopropyl)-5-methyl-2-(1-methylindazol-5-yl)benzenediazonium tetrafluoroborate?
The canonical SMILES for 4-(3-methoxy-3-oxopropyl)-5-methyl-2-(1-methylindazol-5-yl)benzenediazonium tetrafluoroborate is COC(=O)CCc1cc(-c2ccc3c(cnn3C)c2)c([N+]#N)cc1C.F[B-](F)(F)F.
What is the InChIKey of 4-(3-methoxy-3-oxopropyl)-5-methyl-2-(1-methylindazol-5-yl)benzenediazonium tetrafluoroborate?
The InChIKey is DQPNYTGPEFETEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N4O2.BF4/c1-12-8-17(22-20)16(10-13(12)5-7-19(24)25-3)14-4-6-18-15(9-14)11-21-23(18)2;2-1(3,4)5/h4,6,8-11H,5,7H2,1-3H3;/q+1;-1.
What are the key properties of 4-(3-methoxy-3-oxopropyl)-5-methyl-2-(1-methylindazol-5-yl)benzenediazonium tetrafluoroborate?
4-(3-methoxy-3-oxopropyl)-5-methyl-2-(1-methylindazol-5-yl)benzenediazonium tetrafluoroborate has a molecular weight of 422.19 g/mol, XLogP of 5.44, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxy-3-oxopropyl)-5-methyl-2-(1-methylindazol-5-yl)benzenediazonium tetrafluoroborate is sourced from PubChem (CID 86640869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).