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

C16H17BrClN5O2 — CID 171613642

IUPAC1-azido-4-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]butan-2-one
SMILES[N-]=[N+]=NCC(=O)CCc1c(Cl)cc2c(cnn2C2CCCCO2)c1Br
InChIInChI=1S/C16H17BrClN5O2/c17-16-11(5-4-10(24)8-20-22-19)13(18)7-14-12(16)9-21-23(14)15-3-1-2-6-25-15/h7,9,15H,1-6,8H2
InChIKeyQXBGPTVJFIRJBN-UHFFFAOYSA-N
MW426.70 g/mol
LogP4.96
Rot. Bonds6

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

1-azido-4-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]butan-2-one (PubChem CID 171613642) has the molecular formula C16H17BrClN5O2 and a molecular weight of 426.70 g/mol. Its IUPAC name is 1-azido-4-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]butan-2-one.

Molecular Properties

Compound Name1-azido-4-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]butan-2-one
PubChem CID171613642
Molecular FormulaC16H17BrClN5O2
Molecular Weight426.70 g/mol
Exact Mass425.03
IUPAC Name1-azido-4-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]butan-2-one
SMILES[N-]=[N+]=NCC(=O)CCc1c(Cl)cc2c(cnn2C2CCCCO2)c1Br
InChIInChI=1S/C16H17BrClN5O2/c17-16-11(5-4-10(24)8-20-22-19)13(18)7-14-12(16)9-21-23(14)15-3-1-2-6-25-15/h7,9,15H,1-6,8H2
InChIKeyQXBGPTVJFIRJBN-UHFFFAOYSA-N
XLogP4.96
TPSA92.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
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

3-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]propanoic acid
CID 171613449
3-azido-4-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]butan-2-one
CID 171613621
3-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]propan-1-amine
CID 171613484
2-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]propan-1-ol
CID 177150139
2-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]butanamide
CID 171613144
4-bromo-6-chloro-5-(cyclobuten-1-yl)-1-(oxan-2-yl)indazole
CID 171567846
tert-butyl (2R)-2-[(1S)-2-[[4-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]-2-oxobutyl]amino]-1-[tert-butyl(dimethyl)silyl]oxy-2-oxoethyl]morpholine-4-carboxylate
CID 171613400
1-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]cyclobutan-1-ol
CID 171567865
tert-butyl (3aR,7aR)-1-[5-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]pentanoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-6-carboxylate
CID 171613116
tert-butyl (3R)-3-[3-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]propoxycarbonylamino]cycloheptane-1-carboxylate
CID 177285066
2-[(1S,2S)-2-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]cyclopropyl]acetaldehyde
CID 177330332
tert-butyl 3-[2-[3-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]propyl]-1,3-oxazol-5-yl]piperidine-1-carboxylate
CID 171613473

Frequently Asked Questions

What is the IUPAC name of 1-azido-4-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]butan-2-one?
The IUPAC name of 1-azido-4-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]butan-2-one (CID 171613642) is 1-azido-4-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]butan-2-one.
What is the SMILES notation for 1-azido-4-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]butan-2-one?
The canonical SMILES for 1-azido-4-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]butan-2-one is [N-]=[N+]=NCC(=O)CCc1c(Cl)cc2c(cnn2C2CCCCO2)c1Br.
What is the InChIKey of 1-azido-4-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]butan-2-one?
The InChIKey is QXBGPTVJFIRJBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrClN5O2/c17-16-11(5-4-10(24)8-20-22-19)13(18)7-14-12(16)9-21-23(14)15-3-1-2-6-25-15/h7,9,15H,1-6,8H2.
What are the key properties of 1-azido-4-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]butan-2-one?
1-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, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azido-4-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]butan-2-one is sourced from PubChem (CID 171613642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).