3-azido-4-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]butan-2-one

C16H17BrClN5O2 — CID 171613621

IUPAC3-azido-4-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]butan-2-one
SMILESCC(=O)C(Cc1c(Cl)cc2c(cnn2C2CCCCO2)c1Br)N=[N+]=[N-]
InChIInChI=1S/C16H17BrClN5O2/c1-9(24)13(21-22-19)6-10-12(18)7-14-11(16(10)17)8-20-23(14)15-4-2-3-5-25-15/h7-8,13,15H,2-6H2,1H3
InChIKeyNWKDDDAMDGTNCK-UHFFFAOYSA-N
MW426.70 g/mol
LogP4.96
Rot. Bonds5

About 3-azido-4-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]butan-2-one

3-azido-4-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]butan-2-one (PubChem CID 171613621) has the molecular formula C16H17BrClN5O2 and a molecular weight of 426.70 g/mol. Its IUPAC name is 3-azido-4-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]butan-2-one.

Molecular Properties

Compound Name3-azido-4-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]butan-2-one
PubChem CID171613621
Molecular FormulaC16H17BrClN5O2
Molecular Weight426.70 g/mol
Exact Mass425.03
IUPAC Name3-azido-4-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]butan-2-one
SMILESCC(=O)C(Cc1c(Cl)cc2c(cnn2C2CCCCO2)c1Br)N=[N+]=[N-]
InChIInChI=1S/C16H17BrClN5O2/c1-9(24)13(21-22-19)6-10-12(18)7-14-11(16(10)17)8-20-23(14)15-4-2-3-5-25-15/h7-8,13,15H,2-6H2,1H3
InChIKeyNWKDDDAMDGTNCK-UHFFFAOYSA-N
XLogP4.96
TPSA92.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.70
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

1-azido-4-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]butan-2-one
CID 171613642
2-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]butanamide
CID 171613144
3-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]propanoic acid
CID 171613449
2-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]propan-1-ol
CID 177150139
3-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]propan-1-amine
CID 171613484
2-[4-bromo-6-fluoro-1-(oxan-2-yl)indazol-5-yl]butan-1-ol;ethanol
CID 171613697
methyl (2E,4E)-5-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]penta-2,4-dienoate
CID 171613507
1-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]cyclobutan-1-ol
CID 171567865
3-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]prop-2-ynoxymethyl acetate
CID 176915849
4-bromo-6-chloro-5-(cyclobuten-1-yl)-1-(oxan-2-yl)indazole
CID 171567846
4-bromo-5-ethoxy-6-methyl-1-(oxan-2-yl)indazole;methanol
CID 171613304
ethyl 2-[3-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]prop-2-ynoxy]acetate
CID 171613096

Frequently Asked Questions

What is the IUPAC name of 3-azido-4-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]butan-2-one?
The IUPAC name of 3-azido-4-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]butan-2-one (CID 171613621) is 3-azido-4-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]butan-2-one.
What is the SMILES notation for 3-azido-4-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]butan-2-one?
The canonical SMILES for 3-azido-4-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]butan-2-one is CC(=O)C(Cc1c(Cl)cc2c(cnn2C2CCCCO2)c1Br)N=[N+]=[N-].
What is the InChIKey of 3-azido-4-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]butan-2-one?
The InChIKey is NWKDDDAMDGTNCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrClN5O2/c1-9(24)13(21-22-19)6-10-12(18)7-14-11(16(10)17)8-20-23(14)15-4-2-3-5-25-15/h7-8,13,15H,2-6H2,1H3.
What are the key properties of 3-azido-4-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]butan-2-one?
3-azido-4-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]butan-2-one has a molecular weight of 426.70 g/mol, XLogP of 4.96, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-azido-4-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]butan-2-one is sourced from PubChem (CID 171613621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).