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

C17H11F3N4 — CID 166043207

IUPAC9-methyl-5-(2,3,6-trifluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine
SMILESCc1ccc2c(c1)-c1[nH]ncc1NC(c1c(F)ccc(F)c1F)=N2
InChIInChI=1S/C17H11F3N4/c1-8-2-5-12-9(6-8)16-13(7-21-24-16)23-17(22-12)14-10(18)3-4-11(19)15(14)20/h2-7H,1H3,(H,21,24)(H,22,23)
InChIKeyBPUGVRNGURUILU-UHFFFAOYSA-N
MW328.30 g/mol
LogP4.31
Rot. Bonds1

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

9-methyl-5-(2,3,6-trifluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine (PubChem CID 166043207) has the molecular formula C17H11F3N4 and a molecular weight of 328.30 g/mol. Its IUPAC name is 9-methyl-5-(2,3,6-trifluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine.

Molecular Properties

Compound Name9-methyl-5-(2,3,6-trifluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine
PubChem CID166043207
Molecular FormulaC17H11F3N4
Molecular Weight328.30 g/mol
Exact Mass328.09
IUPAC Name9-methyl-5-(2,3,6-trifluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine
SMILESCc1ccc2c(c1)-c1[nH]ncc1NC(c1c(F)ccc(F)c1F)=N2
InChIInChI=1S/C17H11F3N4/c1-8-2-5-12-9(6-8)16-13(7-21-24-16)23-17(22-12)14-10(18)3-4-11(19)15(14)20/h2-7H,1H3,(H,21,24)(H,22,23)
InChIKeyBPUGVRNGURUILU-UHFFFAOYSA-N
XLogP4.31
TPSA53.07 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.30
LogP ≤ 54.31
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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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 9-methyl-5-(2,3,6-trifluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine?
The IUPAC name of 9-methyl-5-(2,3,6-trifluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine (CID 166043207) is 9-methyl-5-(2,3,6-trifluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine.
What is the SMILES notation for 9-methyl-5-(2,3,6-trifluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine?
The canonical SMILES for 9-methyl-5-(2,3,6-trifluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine is Cc1ccc2c(c1)-c1[nH]ncc1NC(c1c(F)ccc(F)c1F)=N2.
What is the InChIKey of 9-methyl-5-(2,3,6-trifluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine?
The InChIKey is BPUGVRNGURUILU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F3N4/c1-8-2-5-12-9(6-8)16-13(7-21-24-16)23-17(22-12)14-10(18)3-4-11(19)15(14)20/h2-7H,1H3,(H,21,24)(H,22,23).
What are the key properties of 9-methyl-5-(2,3,6-trifluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine?
9-methyl-5-(2,3,6-trifluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine has a molecular weight of 328.30 g/mol, XLogP of 4.31, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-5-(2,3,6-trifluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine is sourced from PubChem (CID 166043207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).