1-[[2-bromo-6-(difluoromethoxy)phenyl]methyl]-6-chloro-2-methylindazol-3-one

C16H12BrClF2N2O2 — CID 122620516

IUPAC1-[[2-bromo-6-(difluoromethoxy)phenyl]methyl]-6-chloro-2-methylindazol-3-one
SMILESCn1c(=O)c2ccc(Cl)cc2n1Cc1c(Br)cccc1OC(F)F
InChIInChI=1S/C16H12BrClF2N2O2/c1-21-15(23)10-6-5-9(18)7-13(10)22(21)8-11-12(17)3-2-4-14(11)24-16(19)20/h2-7,16H,8H2,1H3
InChIKeyWRTSLURRPSZTCU-UHFFFAOYSA-N
MW417.64 g/mol
LogP4.41
Rot. Bonds4

About 1-[[2-bromo-6-(difluoromethoxy)phenyl]methyl]-6-chloro-2-methylindazol-3-one

1-[[2-bromo-6-(difluoromethoxy)phenyl]methyl]-6-chloro-2-methylindazol-3-one (PubChem CID 122620516) has the molecular formula C16H12BrClF2N2O2 and a molecular weight of 417.64 g/mol. Its IUPAC name is 1-[[2-bromo-6-(difluoromethoxy)phenyl]methyl]-6-chloro-2-methylindazol-3-one.

Molecular Properties

Compound Name1-[[2-bromo-6-(difluoromethoxy)phenyl]methyl]-6-chloro-2-methylindazol-3-one
PubChem CID122620516
Molecular FormulaC16H12BrClF2N2O2
Molecular Weight417.64 g/mol
Exact Mass415.97
IUPAC Name1-[[2-bromo-6-(difluoromethoxy)phenyl]methyl]-6-chloro-2-methylindazol-3-one
SMILESCn1c(=O)c2ccc(Cl)cc2n1Cc1c(Br)cccc1OC(F)F
InChIInChI=1S/C16H12BrClF2N2O2/c1-21-15(23)10-6-5-9(18)7-13(10)22(21)8-11-12(17)3-2-4-14(11)24-16(19)20/h2-7,16H,8H2,1H3
InChIKeyWRTSLURRPSZTCU-UHFFFAOYSA-N
XLogP4.41
TPSA36.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.64
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-bromo-6-(difluoromethoxy)phenyl]methyl]-6-chloro-2-methylindazol-3-one?
The IUPAC name of 1-[[2-bromo-6-(difluoromethoxy)phenyl]methyl]-6-chloro-2-methylindazol-3-one (CID 122620516) is 1-[[2-bromo-6-(difluoromethoxy)phenyl]methyl]-6-chloro-2-methylindazol-3-one.
What is the SMILES notation for 1-[[2-bromo-6-(difluoromethoxy)phenyl]methyl]-6-chloro-2-methylindazol-3-one?
The canonical SMILES for 1-[[2-bromo-6-(difluoromethoxy)phenyl]methyl]-6-chloro-2-methylindazol-3-one is Cn1c(=O)c2ccc(Cl)cc2n1Cc1c(Br)cccc1OC(F)F.
What is the InChIKey of 1-[[2-bromo-6-(difluoromethoxy)phenyl]methyl]-6-chloro-2-methylindazol-3-one?
The InChIKey is WRTSLURRPSZTCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrClF2N2O2/c1-21-15(23)10-6-5-9(18)7-13(10)22(21)8-11-12(17)3-2-4-14(11)24-16(19)20/h2-7,16H,8H2,1H3.
What are the key properties of 1-[[2-bromo-6-(difluoromethoxy)phenyl]methyl]-6-chloro-2-methylindazol-3-one?
1-[[2-bromo-6-(difluoromethoxy)phenyl]methyl]-6-chloro-2-methylindazol-3-one has a molecular weight of 417.64 g/mol, XLogP of 4.41, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-bromo-6-(difluoromethoxy)phenyl]methyl]-6-chloro-2-methylindazol-3-one is sourced from PubChem (CID 122620516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).