1-bromo-3-methylbenzene;1-methyl-3-pyridin-2-yl-7-(trifluoromethyl)-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepine

C20H20BrF3N4S — CID 144648175

IUPAC1-bromo-3-methylbenzene;1-methyl-3-pyridin-2-yl-7-(trifluoromethyl)-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepine
SMILESCc1cccc(Br)c1.Cn1nc(-c2ccccn2)c2c1NC(C(F)(F)F)CSC2
InChIInChI=1S/C13H13F3N4S.C7H7Br/c1-20-12-8(6-21-7-10(18-12)13(14,15)16)11(19-20)9-4-2-3-5-17-9;1-6-3-2-4-7(8)5-6/h2-5,10,18H,6-7H2,1H3;2-5H,1H3
InChIKeyWJURSZINDMUUEX-UHFFFAOYSA-N
MW485.37 g/mol
LogP5.83
Rot. Bonds1

About 1-bromo-3-methylbenzene;1-methyl-3-pyridin-2-yl-7-(trifluoromethyl)-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepine

1-bromo-3-methylbenzene;1-methyl-3-pyridin-2-yl-7-(trifluoromethyl)-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepine (PubChem CID 144648175) has the molecular formula C20H20BrF3N4S and a molecular weight of 485.37 g/mol. Its IUPAC name is 1-bromo-3-methylbenzene;1-methyl-3-pyridin-2-yl-7-(trifluoromethyl)-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepine.

Molecular Properties

Compound Name1-bromo-3-methylbenzene;1-methyl-3-pyridin-2-yl-7-(trifluoromethyl)-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepine
PubChem CID144648175
Molecular FormulaC20H20BrF3N4S
Molecular Weight485.37 g/mol
Exact Mass484.05
IUPAC Name1-bromo-3-methylbenzene;1-methyl-3-pyridin-2-yl-7-(trifluoromethyl)-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepine
SMILESCc1cccc(Br)c1.Cn1nc(-c2ccccn2)c2c1NC(C(F)(F)F)CSC2
InChIInChI=1S/C13H13F3N4S.C7H7Br/c1-20-12-8(6-21-7-10(18-12)13(14,15)16)11(19-20)9-4-2-3-5-17-9;1-6-3-2-4-7(8)5-6/h2-5,10,18H,6-7H2,1H3;2-5H,1H3
InChIKeyWJURSZINDMUUEX-UHFFFAOYSA-N
XLogP5.83
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.37
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-methylbenzene;1-methyl-3-pyridin-2-yl-7-(trifluoromethyl)-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepine?
The IUPAC name of 1-bromo-3-methylbenzene;1-methyl-3-pyridin-2-yl-7-(trifluoromethyl)-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepine (CID 144648175) is 1-bromo-3-methylbenzene;1-methyl-3-pyridin-2-yl-7-(trifluoromethyl)-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepine.
What is the SMILES notation for 1-bromo-3-methylbenzene;1-methyl-3-pyridin-2-yl-7-(trifluoromethyl)-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepine?
The canonical SMILES for 1-bromo-3-methylbenzene;1-methyl-3-pyridin-2-yl-7-(trifluoromethyl)-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepine is Cc1cccc(Br)c1.Cn1nc(-c2ccccn2)c2c1NC(C(F)(F)F)CSC2.
What is the InChIKey of 1-bromo-3-methylbenzene;1-methyl-3-pyridin-2-yl-7-(trifluoromethyl)-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepine?
The InChIKey is WJURSZINDMUUEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N4S.C7H7Br/c1-20-12-8(6-21-7-10(18-12)13(14,15)16)11(19-20)9-4-2-3-5-17-9;1-6-3-2-4-7(8)5-6/h2-5,10,18H,6-7H2,1H3;2-5H,1H3.
What are the key properties of 1-bromo-3-methylbenzene;1-methyl-3-pyridin-2-yl-7-(trifluoromethyl)-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepine?
1-bromo-3-methylbenzene;1-methyl-3-pyridin-2-yl-7-(trifluoromethyl)-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepine has a molecular weight of 485.37 g/mol, XLogP of 5.83, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-methylbenzene;1-methyl-3-pyridin-2-yl-7-(trifluoromethyl)-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepine is sourced from PubChem (CID 144648175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).