(4R)-8-bromo-1,4-dimethyl-6-(1-methylpyrazol-4-yl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine

C16H17BrN6 — CID 70979194

IUPAC(4R)-8-bromo-1,4-dimethyl-6-(1-methylpyrazol-4-yl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine
SMILESCc1nnc2n1-c1ccc(Br)cc1N(c1cnn(C)c1)C[C@H]2C
InChIInChI=1S/C16H17BrN6/c1-10-8-22(13-7-18-21(3)9-13)15-6-12(17)4-5-14(15)23-11(2)19-20-16(10)23/h4-7,9-10H,8H2,1-3H3/t10-/m1/s1
InChIKeyKGUJZZUFUQJMEJ-SNVBAGLBSA-N
MW373.26 g/mol
LogP3.33
Rot. Bonds1

About (4R)-8-bromo-1,4-dimethyl-6-(1-methylpyrazol-4-yl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine

(4R)-8-bromo-1,4-dimethyl-6-(1-methylpyrazol-4-yl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine (PubChem CID 70979194) has the molecular formula C16H17BrN6 and a molecular weight of 373.26 g/mol. Its IUPAC name is (4R)-8-bromo-1,4-dimethyl-6-(1-methylpyrazol-4-yl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine.

Molecular Properties

Compound Name(4R)-8-bromo-1,4-dimethyl-6-(1-methylpyrazol-4-yl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine
PubChem CID70979194
Molecular FormulaC16H17BrN6
Molecular Weight373.26 g/mol
Exact Mass372.07
IUPAC Name(4R)-8-bromo-1,4-dimethyl-6-(1-methylpyrazol-4-yl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine
SMILESCc1nnc2n1-c1ccc(Br)cc1N(c1cnn(C)c1)C[C@H]2C
InChIInChI=1S/C16H17BrN6/c1-10-8-22(13-7-18-21(3)9-13)15-6-12(17)4-5-14(15)23-11(2)19-20-16(10)23/h4-7,9-10H,8H2,1-3H3/t10-/m1/s1
InChIKeyKGUJZZUFUQJMEJ-SNVBAGLBSA-N
XLogP3.33
TPSA51.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.26
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4R)-8-bromo-1,4-dimethyl-6-(1-methylpyrazol-4-yl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine?
The IUPAC name of (4R)-8-bromo-1,4-dimethyl-6-(1-methylpyrazol-4-yl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine (CID 70979194) is (4R)-8-bromo-1,4-dimethyl-6-(1-methylpyrazol-4-yl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine.
What is the SMILES notation for (4R)-8-bromo-1,4-dimethyl-6-(1-methylpyrazol-4-yl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine?
The canonical SMILES for (4R)-8-bromo-1,4-dimethyl-6-(1-methylpyrazol-4-yl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine is Cc1nnc2n1-c1ccc(Br)cc1N(c1cnn(C)c1)C[C@H]2C.
What is the InChIKey of (4R)-8-bromo-1,4-dimethyl-6-(1-methylpyrazol-4-yl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine?
The InChIKey is KGUJZZUFUQJMEJ-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H17BrN6/c1-10-8-22(13-7-18-21(3)9-13)15-6-12(17)4-5-14(15)23-11(2)19-20-16(10)23/h4-7,9-10H,8H2,1-3H3/t10-/m1/s1.
What are the key properties of (4R)-8-bromo-1,4-dimethyl-6-(1-methylpyrazol-4-yl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine?
(4R)-8-bromo-1,4-dimethyl-6-(1-methylpyrazol-4-yl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine has a molecular weight of 373.26 g/mol, XLogP of 3.33, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-8-bromo-1,4-dimethyl-6-(1-methylpyrazol-4-yl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine is sourced from PubChem (CID 70979194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).