5-bromo-1-(oxan-2-yl)-3-[(E)-2-[1-(oxan-4-yl)pyrazol-4-yl]ethenyl]indazole

C22H25BrN4O2 — CID 156792741

IUPAC5-bromo-1-(oxan-2-yl)-3-[(E)-2-[1-(oxan-4-yl)pyrazol-4-yl]ethenyl]indazole
SMILESBrc1ccc2c(c1)c(/C=C/c1cnn(C3CCOCC3)c1)nn2C1CCCCO1
InChIInChI=1S/C22H25BrN4O2/c23-17-5-7-21-19(13-17)20(25-27(21)22-3-1-2-10-29-22)6-4-16-14-24-26(15-16)18-8-11-28-12-9-18/h4-7,13-15,18,22H,1-3,8-12H2/b6-4+
InChIKeyCPXZHZQLWAHKDQ-GQCTYLIASA-N
MW457.37 g/mol
LogP5.22
Rot. Bonds4

About 5-bromo-1-(oxan-2-yl)-3-[(E)-2-[1-(oxan-4-yl)pyrazol-4-yl]ethenyl]indazole

5-bromo-1-(oxan-2-yl)-3-[(E)-2-[1-(oxan-4-yl)pyrazol-4-yl]ethenyl]indazole (PubChem CID 156792741) has the molecular formula C22H25BrN4O2 and a molecular weight of 457.37 g/mol. Its IUPAC name is 5-bromo-1-(oxan-2-yl)-3-[(E)-2-[1-(oxan-4-yl)pyrazol-4-yl]ethenyl]indazole.

Molecular Properties

Compound Name5-bromo-1-(oxan-2-yl)-3-[(E)-2-[1-(oxan-4-yl)pyrazol-4-yl]ethenyl]indazole
PubChem CID156792741
Molecular FormulaC22H25BrN4O2
Molecular Weight457.37 g/mol
Exact Mass456.12
IUPAC Name5-bromo-1-(oxan-2-yl)-3-[(E)-2-[1-(oxan-4-yl)pyrazol-4-yl]ethenyl]indazole
SMILESBrc1ccc2c(c1)c(/C=C/c1cnn(C3CCOCC3)c1)nn2C1CCCCO1
InChIInChI=1S/C22H25BrN4O2/c23-17-5-7-21-19(13-17)20(25-27(21)22-3-1-2-10-29-22)6-4-16-14-24-26(15-16)18-8-11-28-12-9-18/h4-7,13-15,18,22H,1-3,8-12H2/b6-4+
InChIKeyCPXZHZQLWAHKDQ-GQCTYLIASA-N
XLogP5.22
TPSA54.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.37
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-bromo-1-(oxan-2-yl)-1H-indazole
CID 53433826
6-bromo-1-(oxan-2-yl)-1H-indazole
CID 67293240
4-Bromo-1-(tetrahydro-2H-pyran-2-yl)-1H-indazole
CID 57474729
7-Bromo-1-(tetrahydro-2H-pyran-2-yl)-1H-indazole
CID 138754783
5-bromo-2-(tetrahydro-2H-pyran-2-yl)-2H-indazole
CID 44240529
1h-Indazole,5-bromo-3-(4-fluorophenyl)-1-(tetrahydro-2h-pyran-2-yl)-
CID 22479680
5-bromo-7-fluoro-1-(tetrahydro-2H-pyran-2-yl)-1H-indazole
CID 66793204
5-Bromo-3-fluoro-1-(tetrahydro-2H-pyran-2-yl)-1H-indazole
CID 66793297
5-Bromo-4-fluoro-1-(tetrahydro-2H-pyran-2-yl)-1H-indazole
CID 66793308
5-bromo-1-(tetrahydro-2H-pyran-2-yl)-3-(trifluoromethyl)-1H-indazole
CID 86679738
5-bromo-4,7-difluoro-2-(tetrahydro-2H-pyran-2-yl)-2H-indazole
CID 89809251
5-Bromo-3,4-difluoro-1-(oxan-2-yl)indazole
CID 89810560

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-(oxan-2-yl)-3-[(E)-2-[1-(oxan-4-yl)pyrazol-4-yl]ethenyl]indazole?
The IUPAC name of 5-bromo-1-(oxan-2-yl)-3-[(E)-2-[1-(oxan-4-yl)pyrazol-4-yl]ethenyl]indazole (CID 156792741) is 5-bromo-1-(oxan-2-yl)-3-[(E)-2-[1-(oxan-4-yl)pyrazol-4-yl]ethenyl]indazole.
What is the SMILES notation for 5-bromo-1-(oxan-2-yl)-3-[(E)-2-[1-(oxan-4-yl)pyrazol-4-yl]ethenyl]indazole?
The canonical SMILES for 5-bromo-1-(oxan-2-yl)-3-[(E)-2-[1-(oxan-4-yl)pyrazol-4-yl]ethenyl]indazole is Brc1ccc2c(c1)c(/C=C/c1cnn(C3CCOCC3)c1)nn2C1CCCCO1.
What is the InChIKey of 5-bromo-1-(oxan-2-yl)-3-[(E)-2-[1-(oxan-4-yl)pyrazol-4-yl]ethenyl]indazole?
The InChIKey is CPXZHZQLWAHKDQ-GQCTYLIASA-N. The full InChI is InChI=1S/C22H25BrN4O2/c23-17-5-7-21-19(13-17)20(25-27(21)22-3-1-2-10-29-22)6-4-16-14-24-26(15-16)18-8-11-28-12-9-18/h4-7,13-15,18,22H,1-3,8-12H2/b6-4+.
What are the key properties of 5-bromo-1-(oxan-2-yl)-3-[(E)-2-[1-(oxan-4-yl)pyrazol-4-yl]ethenyl]indazole?
5-bromo-1-(oxan-2-yl)-3-[(E)-2-[1-(oxan-4-yl)pyrazol-4-yl]ethenyl]indazole has a molecular weight of 457.37 g/mol, XLogP of 5.22, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-(oxan-2-yl)-3-[(E)-2-[1-(oxan-4-yl)pyrazol-4-yl]ethenyl]indazole is sourced from PubChem (CID 156792741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).