4-chloro-5-(cyclobuten-1-yl)-1-(oxan-2-yl)-6-(trifluoromethyl)indazole

C17H16ClF3N2O — CID 171567948

IUPAC4-chloro-5-(cyclobuten-1-yl)-1-(oxan-2-yl)-6-(trifluoromethyl)indazole
SMILESFC(F)(F)c1cc2c(cnn2C2CCCCO2)c(Cl)c1C1=CCC1
InChIInChI=1S/C17H16ClF3N2O/c18-16-11-9-22-23(14-6-1-2-7-24-14)13(11)8-12(17(19,20)21)15(16)10-4-3-5-10/h4,8-9,14H,1-3,5-7H2
InChIKeyDHNFDAXSAUKDAX-UHFFFAOYSA-N
MW356.78 g/mol
LogP5.58
Rot. Bonds2

About 4-chloro-5-(cyclobuten-1-yl)-1-(oxan-2-yl)-6-(trifluoromethyl)indazole

4-chloro-5-(cyclobuten-1-yl)-1-(oxan-2-yl)-6-(trifluoromethyl)indazole (PubChem CID 171567948) has the molecular formula C17H16ClF3N2O and a molecular weight of 356.78 g/mol. Its IUPAC name is 4-chloro-5-(cyclobuten-1-yl)-1-(oxan-2-yl)-6-(trifluoromethyl)indazole.

Molecular Properties

Compound Name4-chloro-5-(cyclobuten-1-yl)-1-(oxan-2-yl)-6-(trifluoromethyl)indazole
PubChem CID171567948
Molecular FormulaC17H16ClF3N2O
Molecular Weight356.78 g/mol
Exact Mass356.09
IUPAC Name4-chloro-5-(cyclobuten-1-yl)-1-(oxan-2-yl)-6-(trifluoromethyl)indazole
SMILESFC(F)(F)c1cc2c(cnn2C2CCCCO2)c(Cl)c1C1=CCC1
InChIInChI=1S/C17H16ClF3N2O/c18-16-11-9-22-23(14-6-1-2-7-24-14)13(11)8-12(17(19,20)21)15(16)10-4-3-5-10/h4,8-9,14H,1-3,5-7H2
InChIKeyDHNFDAXSAUKDAX-UHFFFAOYSA-N
XLogP5.58
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.78
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-6-chloro-5-(cyclobuten-1-yl)-1-(oxan-2-yl)indazole
CID 171567846
4-bromo-5-methyl-1-(oxan-2-yl)-6-(trifluoromethyl)indazole
CID 178018729
4-chloro-6-fluoro-5-iodo-1-(oxan-2-yl)indazole
CID 171567702
[5-(furan-2-yl)-1-(oxan-2-yl)-6-(trifluoromethyl)indazol-4-yl]boronic acid
CID 171568226
6-chloro-4-ethynyl-1-(oxan-2-yl)indazole
CID 134298715
4-[6-chloro-1-(oxan-2-yl)indazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 141489549
6-chloro-1-(oxan-2-yl)pyrazolo[4,5-b]pyridine
CID 121228968
4-chloro-1-[(2R)-oxan-2-yl]pyrazolo[4,5-c]pyridine
CID 129373246
6-chloro-1-(oxan-2-yl)-4-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropyl]indazole
CID 154696809
5-chloro-1-(oxan-2-yl)indazole
CID 138754771
CID 178018564
CID 178018564
4,5-dichloro-2-[(2R)-oxan-2-yl]pyridazin-3-one
CID 97110887

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-(cyclobuten-1-yl)-1-(oxan-2-yl)-6-(trifluoromethyl)indazole?
The IUPAC name of 4-chloro-5-(cyclobuten-1-yl)-1-(oxan-2-yl)-6-(trifluoromethyl)indazole (CID 171567948) is 4-chloro-5-(cyclobuten-1-yl)-1-(oxan-2-yl)-6-(trifluoromethyl)indazole.
What is the SMILES notation for 4-chloro-5-(cyclobuten-1-yl)-1-(oxan-2-yl)-6-(trifluoromethyl)indazole?
The canonical SMILES for 4-chloro-5-(cyclobuten-1-yl)-1-(oxan-2-yl)-6-(trifluoromethyl)indazole is FC(F)(F)c1cc2c(cnn2C2CCCCO2)c(Cl)c1C1=CCC1.
What is the InChIKey of 4-chloro-5-(cyclobuten-1-yl)-1-(oxan-2-yl)-6-(trifluoromethyl)indazole?
The InChIKey is DHNFDAXSAUKDAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClF3N2O/c18-16-11-9-22-23(14-6-1-2-7-24-14)13(11)8-12(17(19,20)21)15(16)10-4-3-5-10/h4,8-9,14H,1-3,5-7H2.
What are the key properties of 4-chloro-5-(cyclobuten-1-yl)-1-(oxan-2-yl)-6-(trifluoromethyl)indazole?
4-chloro-5-(cyclobuten-1-yl)-1-(oxan-2-yl)-6-(trifluoromethyl)indazole has a molecular weight of 356.78 g/mol, XLogP of 5.58, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-(cyclobuten-1-yl)-1-(oxan-2-yl)-6-(trifluoromethyl)indazole is sourced from PubChem (CID 171567948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).