9-bromo-5-(2,6-difluorophenyl)-3-methyl-2,6-dihydropyrazolo[4,3-d][1,3]benzodiazepine

C17H11BrF2N4 — CID 171630409

IUPAC9-bromo-5-(2,6-difluorophenyl)-3-methyl-2,6-dihydropyrazolo[4,3-d][1,3]benzodiazepine
SMILESCc1[nH]nc2c1N=C(c1c(F)cccc1F)Nc1ccc(Br)cc1-2
InChIInChI=1S/C17H11BrF2N4/c1-8-15-16(24-23-8)10-7-9(18)5-6-13(10)21-17(22-15)14-11(19)3-2-4-12(14)20/h2-7H,1H3,(H,21,22)(H,23,24)
InChIKeyPUMUYRRWBWBUDC-UHFFFAOYSA-N
MW389.20 g/mol
LogP4.93
Rot. Bonds1

About 9-bromo-5-(2,6-difluorophenyl)-3-methyl-2,6-dihydropyrazolo[4,3-d][1,3]benzodiazepine

9-bromo-5-(2,6-difluorophenyl)-3-methyl-2,6-dihydropyrazolo[4,3-d][1,3]benzodiazepine (PubChem CID 171630409) has the molecular formula C17H11BrF2N4 and a molecular weight of 389.20 g/mol. Its IUPAC name is 9-bromo-5-(2,6-difluorophenyl)-3-methyl-2,6-dihydropyrazolo[4,3-d][1,3]benzodiazepine.

Molecular Properties

Compound Name9-bromo-5-(2,6-difluorophenyl)-3-methyl-2,6-dihydropyrazolo[4,3-d][1,3]benzodiazepine
PubChem CID171630409
Molecular FormulaC17H11BrF2N4
Molecular Weight389.20 g/mol
Exact Mass388.01
IUPAC Name9-bromo-5-(2,6-difluorophenyl)-3-methyl-2,6-dihydropyrazolo[4,3-d][1,3]benzodiazepine
SMILESCc1[nH]nc2c1N=C(c1c(F)cccc1F)Nc1ccc(Br)cc1-2
InChIInChI=1S/C17H11BrF2N4/c1-8-15-16(24-23-8)10-7-9(18)5-6-13(10)21-17(22-15)14-11(19)3-2-4-12(14)20/h2-7H,1H3,(H,21,22)(H,23,24)
InChIKeyPUMUYRRWBWBUDC-UHFFFAOYSA-N
XLogP4.93
TPSA53.07 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.20
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-bromo-5-(2,6-difluorophenyl)-3-methyl-2,6-dihydropyrazolo[4,3-d][1,3]benzodiazepine?
The IUPAC name of 9-bromo-5-(2,6-difluorophenyl)-3-methyl-2,6-dihydropyrazolo[4,3-d][1,3]benzodiazepine (CID 171630409) is 9-bromo-5-(2,6-difluorophenyl)-3-methyl-2,6-dihydropyrazolo[4,3-d][1,3]benzodiazepine.
What is the SMILES notation for 9-bromo-5-(2,6-difluorophenyl)-3-methyl-2,6-dihydropyrazolo[4,3-d][1,3]benzodiazepine?
The canonical SMILES for 9-bromo-5-(2,6-difluorophenyl)-3-methyl-2,6-dihydropyrazolo[4,3-d][1,3]benzodiazepine is Cc1[nH]nc2c1N=C(c1c(F)cccc1F)Nc1ccc(Br)cc1-2.
What is the InChIKey of 9-bromo-5-(2,6-difluorophenyl)-3-methyl-2,6-dihydropyrazolo[4,3-d][1,3]benzodiazepine?
The InChIKey is PUMUYRRWBWBUDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrF2N4/c1-8-15-16(24-23-8)10-7-9(18)5-6-13(10)21-17(22-15)14-11(19)3-2-4-12(14)20/h2-7H,1H3,(H,21,22)(H,23,24).
What are the key properties of 9-bromo-5-(2,6-difluorophenyl)-3-methyl-2,6-dihydropyrazolo[4,3-d][1,3]benzodiazepine?
9-bromo-5-(2,6-difluorophenyl)-3-methyl-2,6-dihydropyrazolo[4,3-d][1,3]benzodiazepine has a molecular weight of 389.20 g/mol, XLogP of 4.93, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-5-(2,6-difluorophenyl)-3-methyl-2,6-dihydropyrazolo[4,3-d][1,3]benzodiazepine is sourced from PubChem (CID 171630409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).