5-bromo-1,2,3,4-tetrahydronaphthalene;[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]boronic acid;1-methyl-5-[2-(5,6,7,8-tetrahydronaphthalen-1-yl)-5-(trifluoromethyl)phenyl]pyrazole;dihydrochloride

C42H42BBrCl2F6N4O2 — CID 159028854

IUPAC5-bromo-1,2,3,4-tetrahydronaphthalene;[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]boronic acid;1-methyl-5-[2-(5,6,7,8-tetrahydronaphthalen-1-yl)-5-(trifluoromethyl)phenyl]pyrazole;dihydrochloride
SMILESBrc1cccc2c1CCCC2.Cl.Cl.Cn1nccc1-c1cc(C(F)(F)F)ccc1-c1cccc2c1CCCC2.Cn1nccc1-c1cc(C(F)(F)F)ccc1B(O)O
InChIInChI=1S/C21H19F3N2.C11H10BF3N2O2.C10H11Br.2ClH/c1-26-20(11-12-25-26)19-13-15(21(22,23)24)9-10-18(19)17-8-4-6-14-5-2-3-7-16(14)17;1-17-10(4-5-16-17)8-6-7(11(13,14)15)2-3-9(8)12(18)19;11-10-7-3-5-8-4-1-2-6-9(8)10;;/h4,6,8-13H,2-3,5,7H2,1H3;2-6,18-19H,1H3;3,5,7H,1-2,4,6H2;2*1H
InChIKeySQTQTWJIDFOCIS-UHFFFAOYSA-N
MW910.43 g/mol
LogP10.61
Rot. Bonds4

About 5-bromo-1,2,3,4-tetrahydronaphthalene;[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]boronic acid;1-methyl-5-[2-(5,6,7,8-tetrahydronaphthalen-1-yl)-5-(trifluoromethyl)phenyl]pyrazole;dihydrochloride

5-bromo-1,2,3,4-tetrahydronaphthalene;[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]boronic acid;1-methyl-5-[2-(5,6,7,8-tetrahydronaphthalen-1-yl)-5-(trifluoromethyl)phenyl]pyrazole;dihydrochloride (PubChem CID 159028854) has the molecular formula C42H42BBrCl2F6N4O2 and a molecular weight of 910.43 g/mol. Its IUPAC name is 5-bromo-1,2,3,4-tetrahydronaphthalene;[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]boronic acid;1-methyl-5-[2-(5,6,7,8-tetrahydronaphthalen-1-yl)-5-(trifluoromethyl)phenyl]pyrazole;dihydrochloride.

Molecular Properties

Compound Name5-bromo-1,2,3,4-tetrahydronaphthalene;[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]boronic acid;1-methyl-5-[2-(5,6,7,8-tetrahydronaphthalen-1-yl)-5-(trifluoromethyl)phenyl]pyrazole;dihydrochloride
PubChem CID159028854
Molecular FormulaC42H42BBrCl2F6N4O2
Molecular Weight910.43 g/mol
Exact Mass908.19
IUPAC Name5-bromo-1,2,3,4-tetrahydronaphthalene;[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]boronic acid;1-methyl-5-[2-(5,6,7,8-tetrahydronaphthalen-1-yl)-5-(trifluoromethyl)phenyl]pyrazole;dihydrochloride
SMILESBrc1cccc2c1CCCC2.Cl.Cl.Cn1nccc1-c1cc(C(F)(F)F)ccc1-c1cccc2c1CCCC2.Cn1nccc1-c1cc(C(F)(F)F)ccc1B(O)O
InChIInChI=1S/C21H19F3N2.C11H10BF3N2O2.C10H11Br.2ClH/c1-26-20(11-12-25-26)19-13-15(21(22,23)24)9-10-18(19)17-8-4-6-14-5-2-3-7-16(14)17;1-17-10(4-5-16-17)8-6-7(11(13,14)15)2-3-9(8)12(18)19;11-10-7-3-5-8-4-1-2-6-9(8)10;;/h4,6,8-13H,2-3,5,7H2,1H3;2-6,18-19H,1H3;3,5,7H,1-2,4,6H2;2*1H
InChIKeySQTQTWJIDFOCIS-UHFFFAOYSA-N
XLogP10.61
TPSA76.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500910.43
LogP ≤ 510.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-bromo-1,2,3,4-tetrahydronaphthalene;[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]boronic acid;1-methyl-5-[2-(5,6,7,8-tetrahydronaphthalen-1-yl)-5-(trifluoromethyl)phenyl]pyrazole;dihydrochloride with MolForge

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Related Compounds

5-[2-Bromo-5-(trifluoromethyl)phenyl]-1-methylpyrazole;[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]boronic acid
CID 157115335
6-Bromo-7-(difluoromethyl)-1,2,3,4-tetrahydronaphthalene;4-[3-(difluoromethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-1-methylpyrazole;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 161829708

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1,2,3,4-tetrahydronaphthalene;[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]boronic acid;1-methyl-5-[2-(5,6,7,8-tetrahydronaphthalen-1-yl)-5-(trifluoromethyl)phenyl]pyrazole;dihydrochloride?
The IUPAC name of 5-bromo-1,2,3,4-tetrahydronaphthalene;[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]boronic acid;1-methyl-5-[2-(5,6,7,8-tetrahydronaphthalen-1-yl)-5-(trifluoromethyl)phenyl]pyrazole;dihydrochloride (CID 159028854) is 5-bromo-1,2,3,4-tetrahydronaphthalene;[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]boronic acid;1-methyl-5-[2-(5,6,7,8-tetrahydronaphthalen-1-yl)-5-(trifluoromethyl)phenyl]pyrazole;dihydrochloride.
What is the SMILES notation for 5-bromo-1,2,3,4-tetrahydronaphthalene;[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]boronic acid;1-methyl-5-[2-(5,6,7,8-tetrahydronaphthalen-1-yl)-5-(trifluoromethyl)phenyl]pyrazole;dihydrochloride?
The canonical SMILES for 5-bromo-1,2,3,4-tetrahydronaphthalene;[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]boronic acid;1-methyl-5-[2-(5,6,7,8-tetrahydronaphthalen-1-yl)-5-(trifluoromethyl)phenyl]pyrazole;dihydrochloride is Brc1cccc2c1CCCC2.Cl.Cl.Cn1nccc1-c1cc(C(F)(F)F)ccc1-c1cccc2c1CCCC2.Cn1nccc1-c1cc(C(F)(F)F)ccc1B(O)O.
What is the InChIKey of 5-bromo-1,2,3,4-tetrahydronaphthalene;[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]boronic acid;1-methyl-5-[2-(5,6,7,8-tetrahydronaphthalen-1-yl)-5-(trifluoromethyl)phenyl]pyrazole;dihydrochloride?
The InChIKey is SQTQTWJIDFOCIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N2.C11H10BF3N2O2.C10H11Br.2ClH/c1-26-20(11-12-25-26)19-13-15(21(22,23)24)9-10-18(19)17-8-4-6-14-5-2-3-7-16(14)17;1-17-10(4-5-16-17)8-6-7(11(13,14)15)2-3-9(8)12(18)19;11-10-7-3-5-8-4-1-2-6-9(8)10;;/h4,6,8-13H,2-3,5,7H2,1H3;2-6,18-19H,1H3;3,5,7H,1-2,4,6H2;2*1H.
What are the key properties of 5-bromo-1,2,3,4-tetrahydronaphthalene;[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]boronic acid;1-methyl-5-[2-(5,6,7,8-tetrahydronaphthalen-1-yl)-5-(trifluoromethyl)phenyl]pyrazole;dihydrochloride?
5-bromo-1,2,3,4-tetrahydronaphthalene;[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]boronic acid;1-methyl-5-[2-(5,6,7,8-tetrahydronaphthalen-1-yl)-5-(trifluoromethyl)phenyl]pyrazole;dihydrochloride has a molecular weight of 910.43 g/mol, XLogP of 10.61, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1,2,3,4-tetrahydronaphthalene;[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]boronic acid;1-methyl-5-[2-(5,6,7,8-tetrahydronaphthalen-1-yl)-5-(trifluoromethyl)phenyl]pyrazole;dihydrochloride is sourced from PubChem (CID 159028854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).