7-bromo-4-[(4-methoxyphenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazole

C24H24BrF3N2O3 — CID 171618927

IUPAC7-bromo-4-[(4-methoxyphenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazole
SMILESCOc1ccc(COC2CCC(Br)c3c2c(C(F)(F)F)nn3Cc2ccc(OC)cc2)cc1
InChIInChI=1S/C24H24BrF3N2O3/c1-31-17-7-3-15(4-8-17)13-30-22-19(25)11-12-20(21(22)23(29-30)24(26,27)28)33-14-16-5-9-18(32-2)10-6-16/h3-10,19-20H,11-14H2,1-2H3
InChIKeyYKGHBSBSGPEBNA-UHFFFAOYSA-N
MW525.37 g/mol
LogP6.46
Rot. Bonds7

About 7-bromo-4-[(4-methoxyphenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazole

7-bromo-4-[(4-methoxyphenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazole (PubChem CID 171618927) has the molecular formula C24H24BrF3N2O3 and a molecular weight of 525.37 g/mol. Its IUPAC name is 7-bromo-4-[(4-methoxyphenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazole.

Molecular Properties

Compound Name7-bromo-4-[(4-methoxyphenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazole
PubChem CID171618927
Molecular FormulaC24H24BrF3N2O3
Molecular Weight525.37 g/mol
Exact Mass524.09
IUPAC Name7-bromo-4-[(4-methoxyphenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazole
SMILESCOc1ccc(COC2CCC(Br)c3c2c(C(F)(F)F)nn3Cc2ccc(OC)cc2)cc1
InChIInChI=1S/C24H24BrF3N2O3/c1-31-17-7-3-15(4-8-17)13-30-22-19(25)11-12-20(21(22)23(29-30)24(26,27)28)33-14-16-5-9-18(32-2)10-6-16/h3-10,19-20H,11-14H2,1-2H3
InChIKeyYKGHBSBSGPEBNA-UHFFFAOYSA-N
XLogP6.46
TPSA45.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.37
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S,4R)-7-[(4-methoxyphenyl)methyl]-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-5-one
CID 139533047
5-[bromo(difluoro)methyl]-1-[(4-methoxyphenyl)methyl]-4-(oxan-2-yloxymethyl)triazole
CID 59138041
1'-[(4-methoxyphenyl)methyl]-3'-(trifluoromethyl)spiro[1,3-dioxole-2,4'-5,6-dihydrocyclopenta[c]pyrazole]-5'-ol
CID 171780646
(2R,3R)-1-[(4-methoxyphenyl)methyl]-3-phenylmethoxy-2-(trifluoromethyl)azetidine
CID 172541746
1-[(4-methoxyphenyl)methyl]-3-phenylmethoxy-2-(trifluoromethyl)azetidine
CID 178065868
2'-fluoro-7'-[(4-methoxyphenyl)methyl]-9'-(trifluoromethyl)spiro[1,3-dithiolane-2,5'-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene]
CID 86719887
2-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)benzotriazole
CID 127035403
(1S,2R,4S,5S)-6-[(4-methoxyphenyl)methoxy]cyclohexane-1,2,3,4,5-pentol
CID 91096427
2-[(4-methoxyphenyl)methoxy]cyclohexan-1-one
CID 11149013
2-[(4-methoxyphenyl)methyl]benzotriazole
CID 3828598
2,5-dichloro-6-[(4-methoxyphenyl)methoxy]-3-(trifluoromethyl)pyridine
CID 134106504
ethane;(2S)-2-[(4-methoxyphenyl)methoxy]-1-methylpyrrolidine
CID 143473469

Frequently Asked Questions

What is the IUPAC name of 7-bromo-4-[(4-methoxyphenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazole?
The IUPAC name of 7-bromo-4-[(4-methoxyphenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazole (CID 171618927) is 7-bromo-4-[(4-methoxyphenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazole.
What is the SMILES notation for 7-bromo-4-[(4-methoxyphenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazole?
The canonical SMILES for 7-bromo-4-[(4-methoxyphenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazole is COc1ccc(COC2CCC(Br)c3c2c(C(F)(F)F)nn3Cc2ccc(OC)cc2)cc1.
What is the InChIKey of 7-bromo-4-[(4-methoxyphenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazole?
The InChIKey is YKGHBSBSGPEBNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24BrF3N2O3/c1-31-17-7-3-15(4-8-17)13-30-22-19(25)11-12-20(21(22)23(29-30)24(26,27)28)33-14-16-5-9-18(32-2)10-6-16/h3-10,19-20H,11-14H2,1-2H3.
What are the key properties of 7-bromo-4-[(4-methoxyphenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazole?
7-bromo-4-[(4-methoxyphenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazole has a molecular weight of 525.37 g/mol, XLogP of 6.46, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-4-[(4-methoxyphenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazole is sourced from PubChem (CID 171618927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).