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

C17H11BrClFN4 — CID 170547271

IUPAC5-(3-bromo-6-chloro-2-fluorophenyl)-9-methyl-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine
SMILESCc1ccc2c(c1)-c1[nH]ncc1NC(c1c(Cl)ccc(Br)c1F)=N2
InChIInChI=1S/C17H11BrClFN4/c1-8-2-5-12-9(6-8)16-13(7-21-24-16)23-17(22-12)14-11(19)4-3-10(18)15(14)20/h2-7H,1H3,(H,21,24)(H,22,23)
InChIKeyAPHMUYVAUVOHSE-UHFFFAOYSA-N
MW405.66 g/mol
LogP5.44
Rot. Bonds1

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

5-(3-bromo-6-chloro-2-fluorophenyl)-9-methyl-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine (PubChem CID 170547271) has the molecular formula C17H11BrClFN4 and a molecular weight of 405.66 g/mol. Its IUPAC name is 5-(3-bromo-6-chloro-2-fluorophenyl)-9-methyl-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine.

Molecular Properties

Compound Name5-(3-bromo-6-chloro-2-fluorophenyl)-9-methyl-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine
PubChem CID170547271
Molecular FormulaC17H11BrClFN4
Molecular Weight405.66 g/mol
Exact Mass403.98
IUPAC Name5-(3-bromo-6-chloro-2-fluorophenyl)-9-methyl-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine
SMILESCc1ccc2c(c1)-c1[nH]ncc1NC(c1c(Cl)ccc(Br)c1F)=N2
InChIInChI=1S/C17H11BrClFN4/c1-8-2-5-12-9(6-8)16-13(7-21-24-16)23-17(22-12)14-11(19)4-3-10(18)15(14)20/h2-7H,1H3,(H,21,24)(H,22,23)
InChIKeyAPHMUYVAUVOHSE-UHFFFAOYSA-N
XLogP5.44
TPSA53.07 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.66
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(3-bromo-6-chloro-2-fluorophenyl)-9-methyl-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine?
The IUPAC name of 5-(3-bromo-6-chloro-2-fluorophenyl)-9-methyl-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine (CID 170547271) is 5-(3-bromo-6-chloro-2-fluorophenyl)-9-methyl-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine.
What is the SMILES notation for 5-(3-bromo-6-chloro-2-fluorophenyl)-9-methyl-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine?
The canonical SMILES for 5-(3-bromo-6-chloro-2-fluorophenyl)-9-methyl-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine is Cc1ccc2c(c1)-c1[nH]ncc1NC(c1c(Cl)ccc(Br)c1F)=N2.
What is the InChIKey of 5-(3-bromo-6-chloro-2-fluorophenyl)-9-methyl-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine?
The InChIKey is APHMUYVAUVOHSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrClFN4/c1-8-2-5-12-9(6-8)16-13(7-21-24-16)23-17(22-12)14-11(19)4-3-10(18)15(14)20/h2-7H,1H3,(H,21,24)(H,22,23).
What are the key properties of 5-(3-bromo-6-chloro-2-fluorophenyl)-9-methyl-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine?
5-(3-bromo-6-chloro-2-fluorophenyl)-9-methyl-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine has a molecular weight of 405.66 g/mol, XLogP of 5.44, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromo-6-chloro-2-fluorophenyl)-9-methyl-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine is sourced from PubChem (CID 170547271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).