5-(2-chlorophenyl)-7-methoxy-3-methyl-8-(trifluoromethyl)-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine

C19H14ClF3N4O — CID 135427982

IUPAC5-(2-chlorophenyl)-7-methoxy-3-methyl-8-(trifluoromethyl)-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine
SMILESCOc1cc2c(cc1C(F)(F)F)Nc1n[nH]c(C)c1N=C2c1ccccc1Cl
InChIInChI=1S/C19H14ClF3N4O/c1-9-16-18(27-26-9)24-14-8-12(19(21,22)23)15(28-2)7-11(14)17(25-16)10-5-3-4-6-13(10)20/h3-8H,1-2H3,(H2,24,26,27)
InChIKeyARWUNXQMTBIVIL-UHFFFAOYSA-N
MW406.80 g/mol
LogP5.63
Rot. Bonds2

About 5-(2-chlorophenyl)-7-methoxy-3-methyl-8-(trifluoromethyl)-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine

5-(2-chlorophenyl)-7-methoxy-3-methyl-8-(trifluoromethyl)-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine (PubChem CID 135427982) has the molecular formula C19H14ClF3N4O and a molecular weight of 406.80 g/mol. Its IUPAC name is 5-(2-chlorophenyl)-7-methoxy-3-methyl-8-(trifluoromethyl)-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine.

Molecular Properties

Compound Name5-(2-chlorophenyl)-7-methoxy-3-methyl-8-(trifluoromethyl)-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine
PubChem CID135427982
Molecular FormulaC19H14ClF3N4O
Molecular Weight406.80 g/mol
Exact Mass406.08
IUPAC Name5-(2-chlorophenyl)-7-methoxy-3-methyl-8-(trifluoromethyl)-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine
SMILESCOc1cc2c(cc1C(F)(F)F)Nc1n[nH]c(C)c1N=C2c1ccccc1Cl
InChIInChI=1S/C19H14ClF3N4O/c1-9-16-18(27-26-9)24-14-8-12(19(21,22)23)15(28-2)7-11(14)17(25-16)10-5-3-4-6-13(10)20/h3-8H,1-2H3,(H2,24,26,27)
InChIKeyARWUNXQMTBIVIL-UHFFFAOYSA-N
XLogP5.63
TPSA62.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.80
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

R-1530
CID 135398512
5-(2-Chlorophenyl)-7-methoxy-1,10-dihydropyrazolo[5,4-b][1,4]benzodiazepine
CID 136002670
N-(3-chlorophenyl)-5-(trifluoromethoxy)-1H-indazol-3-amine
CID 69170145
5-(2-Chlorophenyl)-1,2-dihydro-8-fluoro-7-methoxy-3-methyl-1-(2-propenyl)-pyrazolo[3,4-b][1,4]benzodiazepine
CID 135400837
5-(2-Chlorophenyl)-1,2-dihydro-7-methoxy-3-methyl-1-(2-propenyl)-8-trifluoromethyl-pyrazolo[3,4-b][1,4]benzodiazepine
CID 135400847
5-(2-Chlorophenyl)-1,2-dihydro-8-fluoro-7-methoxy-3-methyl-pyrazolo[3,4-b][1,4]benzodiazepine
CID 135428189
5-(2-Chlorophenyl)-1,2-dihydro-7-fluoro-8-(1-methylethoxy)-3-methyl-pyrazolo[3,4-b][1,4]benzodiazepine
CID 135461411
5-(2-Chlorophenyl)-1,2-dihydro-7-fluoro-8-ethoxy-3-methyl-pyrazolo[3,4-b][1,4]benzodiazepine
CID 135487529
5-(2-Chlorophenyl)-1,2-dihydro-7-fluoro-8-methoxyethoxy-3-methyl-pyrazolo[3,4-b][1,4]benzodiazepine
CID 135503000
[5-(2-Chlorophenyl)-7-fluoro-3-methyl-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepin-8-yl]methanol
CID 136507394
5-(2-Chloro-6-fluorophenyl)-9-methoxy-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine
CID 166043211
5-(2-Chloro-6-fluorophenyl)-9-(difluoromethoxy)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine
CID 170547160

Frequently Asked Questions

What is the IUPAC name of 5-(2-chlorophenyl)-7-methoxy-3-methyl-8-(trifluoromethyl)-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine?
The IUPAC name of 5-(2-chlorophenyl)-7-methoxy-3-methyl-8-(trifluoromethyl)-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine (CID 135427982) is 5-(2-chlorophenyl)-7-methoxy-3-methyl-8-(trifluoromethyl)-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine.
What is the SMILES notation for 5-(2-chlorophenyl)-7-methoxy-3-methyl-8-(trifluoromethyl)-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine?
The canonical SMILES for 5-(2-chlorophenyl)-7-methoxy-3-methyl-8-(trifluoromethyl)-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine is COc1cc2c(cc1C(F)(F)F)Nc1n[nH]c(C)c1N=C2c1ccccc1Cl.
What is the InChIKey of 5-(2-chlorophenyl)-7-methoxy-3-methyl-8-(trifluoromethyl)-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine?
The InChIKey is ARWUNXQMTBIVIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClF3N4O/c1-9-16-18(27-26-9)24-14-8-12(19(21,22)23)15(28-2)7-11(14)17(25-16)10-5-3-4-6-13(10)20/h3-8H,1-2H3,(H2,24,26,27).
What are the key properties of 5-(2-chlorophenyl)-7-methoxy-3-methyl-8-(trifluoromethyl)-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine?
5-(2-chlorophenyl)-7-methoxy-3-methyl-8-(trifluoromethyl)-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine has a molecular weight of 406.80 g/mol, XLogP of 5.63, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chlorophenyl)-7-methoxy-3-methyl-8-(trifluoromethyl)-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine is sourced from PubChem (CID 135427982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).