4-bromo-5-ethenyl-6,6-difluoro-1-(oxan-2-yl)-7H-cyclopenta[f]indazol-5-ol

C17H17BrF2N2O2 — CID 171567802

IUPAC4-bromo-5-ethenyl-6,6-difluoro-1-(oxan-2-yl)-7H-cyclopenta[f]indazol-5-ol
SMILESC=CC1(O)c2c(cc3c(cnn3C3CCCCO3)c2Br)CC1(F)F
InChIInChI=1S/C17H17BrF2N2O2/c1-2-16(23)14-10(8-17(16,19)20)7-12-11(15(14)18)9-21-22(12)13-5-3-4-6-24-13/h2,7,9,13,23H,1,3-6,8H2
InChIKeyHJWNLUOQHVFRRW-UHFFFAOYSA-N
MW399.24 g/mol
LogP4.06
Rot. Bonds2

About 4-bromo-5-ethenyl-6,6-difluoro-1-(oxan-2-yl)-7H-cyclopenta[f]indazol-5-ol

4-bromo-5-ethenyl-6,6-difluoro-1-(oxan-2-yl)-7H-cyclopenta[f]indazol-5-ol (PubChem CID 171567802) has the molecular formula C17H17BrF2N2O2 and a molecular weight of 399.24 g/mol. Its IUPAC name is 4-bromo-5-ethenyl-6,6-difluoro-1-(oxan-2-yl)-7H-cyclopenta[f]indazol-5-ol.

Molecular Properties

Compound Name4-bromo-5-ethenyl-6,6-difluoro-1-(oxan-2-yl)-7H-cyclopenta[f]indazol-5-ol
PubChem CID171567802
Molecular FormulaC17H17BrF2N2O2
Molecular Weight399.24 g/mol
Exact Mass398.04
IUPAC Name4-bromo-5-ethenyl-6,6-difluoro-1-(oxan-2-yl)-7H-cyclopenta[f]indazol-5-ol
SMILESC=CC1(O)c2c(cc3c(cnn3C3CCCCO3)c2Br)CC1(F)F
InChIInChI=1S/C17H17BrF2N2O2/c1-2-16(23)14-10(8-17(16,19)20)7-12-11(15(14)18)9-21-22(12)13-5-3-4-6-24-13/h2,7,9,13,23H,1,3-6,8H2
InChIKeyHJWNLUOQHVFRRW-UHFFFAOYSA-N
XLogP4.06
TPSA47.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.24
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-6,6-difluoro-5-methyl-1-(oxan-2-yl)-5,7-dihydrocyclopenta[f]indazole
CID 171567923
1-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]cyclobutan-1-ol
CID 171567865
(5S)-4-bromo-5-ethynyl-1-(oxan-2-yl)-5,6,7,8-tetrahydrobenzo[f]indazole
CID 171567825
4-bromo-1-(oxan-2-yl)pyrazolo[3,4-c]pyridine
CID 121228913
4-fluoro-1-(oxan-2-yl)-6-prop-2-enylindazole
CID 171067202
4-bromo-5-methyl-1-(oxan-2-yl)-6-(trifluoromethyl)indazole
CID 178018729
4-bromo-5-methyl-1-(oxan-2-yl)indazole
CID 71307646
4-bromo-5-ethoxy-6-methyl-1-(oxan-2-yl)indazole;methanol
CID 171613304
4-bromo-6-chloro-5-(cyclobuten-1-yl)-1-(oxan-2-yl)indazole
CID 171567846
2-[2-[4-bromo-1-(oxan-2-yl)-6,7-dihydro-5H-cyclopenta[f]indazol-5-yl]ethoxy]acetic acid
CID 171613305
2-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]propan-1-ol
CID 177150139
5-bromo-1-[(2S)-oxan-2-yl]pyrazolo[3,4-c]pyridine
CID 124518406

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-ethenyl-6,6-difluoro-1-(oxan-2-yl)-7H-cyclopenta[f]indazol-5-ol?
The IUPAC name of 4-bromo-5-ethenyl-6,6-difluoro-1-(oxan-2-yl)-7H-cyclopenta[f]indazol-5-ol (CID 171567802) is 4-bromo-5-ethenyl-6,6-difluoro-1-(oxan-2-yl)-7H-cyclopenta[f]indazol-5-ol.
What is the SMILES notation for 4-bromo-5-ethenyl-6,6-difluoro-1-(oxan-2-yl)-7H-cyclopenta[f]indazol-5-ol?
The canonical SMILES for 4-bromo-5-ethenyl-6,6-difluoro-1-(oxan-2-yl)-7H-cyclopenta[f]indazol-5-ol is C=CC1(O)c2c(cc3c(cnn3C3CCCCO3)c2Br)CC1(F)F.
What is the InChIKey of 4-bromo-5-ethenyl-6,6-difluoro-1-(oxan-2-yl)-7H-cyclopenta[f]indazol-5-ol?
The InChIKey is HJWNLUOQHVFRRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrF2N2O2/c1-2-16(23)14-10(8-17(16,19)20)7-12-11(15(14)18)9-21-22(12)13-5-3-4-6-24-13/h2,7,9,13,23H,1,3-6,8H2.
What are the key properties of 4-bromo-5-ethenyl-6,6-difluoro-1-(oxan-2-yl)-7H-cyclopenta[f]indazol-5-ol?
4-bromo-5-ethenyl-6,6-difluoro-1-(oxan-2-yl)-7H-cyclopenta[f]indazol-5-ol has a molecular weight of 399.24 g/mol, XLogP of 4.06, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-ethenyl-6,6-difluoro-1-(oxan-2-yl)-7H-cyclopenta[f]indazol-5-ol is sourced from PubChem (CID 171567802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).