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

C17H12F2N4 — CID 166043298

IUPAC5-(2,6-difluorophenyl)-3-methyl-2,6-dihydropyrazolo[4,3-d][1,3]benzodiazepine
SMILESCc1[nH]nc2c1N=C(c1c(F)cccc1F)Nc1ccccc1-2
InChIInChI=1S/C17H12F2N4/c1-9-15-16(23-22-9)10-5-2-3-8-13(10)20-17(21-15)14-11(18)6-4-7-12(14)19/h2-8H,1H3,(H,20,21)(H,22,23)
InChIKeyXWUJNTBLPWKOCJ-UHFFFAOYSA-N
MW310.31 g/mol
LogP4.17
Rot. Bonds1

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

5-(2,6-difluorophenyl)-3-methyl-2,6-dihydropyrazolo[4,3-d][1,3]benzodiazepine (PubChem CID 166043298) has the molecular formula C17H12F2N4 and a molecular weight of 310.31 g/mol. Its IUPAC name is 5-(2,6-difluorophenyl)-3-methyl-2,6-dihydropyrazolo[4,3-d][1,3]benzodiazepine.

Molecular Properties

Compound Name5-(2,6-difluorophenyl)-3-methyl-2,6-dihydropyrazolo[4,3-d][1,3]benzodiazepine
PubChem CID166043298
Molecular FormulaC17H12F2N4
Molecular Weight310.31 g/mol
Exact Mass310.10
IUPAC Name5-(2,6-difluorophenyl)-3-methyl-2,6-dihydropyrazolo[4,3-d][1,3]benzodiazepine
SMILESCc1[nH]nc2c1N=C(c1c(F)cccc1F)Nc1ccccc1-2
InChIInChI=1S/C17H12F2N4/c1-9-15-16(23-22-9)10-5-2-3-8-13(10)20-17(21-15)14-11(18)6-4-7-12(14)19/h2-8H,1H3,(H,20,21)(H,22,23)
InChIKeyXWUJNTBLPWKOCJ-UHFFFAOYSA-N
XLogP4.17
TPSA53.07 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 136002530
7-Fluoro-5-(2-fluorophenyl)-3-methyl-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine
CID 136002531
5-(2-Fluorophenyl)-3-methyl-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine
CID 136002667
Sdccgrch-0000035.P001
CID 135422951
2,4-difluoro-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]aniline
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CID 136037457
3-[4-(1,1-difluoroethyl)anilino]-5-methyl-N'-(1-phenylethenyl)-1H-pyrazole-4-carboximidamide
CID 137250654
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CID 139405477
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Frequently Asked Questions

What is the IUPAC name of 5-(2,6-difluorophenyl)-3-methyl-2,6-dihydropyrazolo[4,3-d][1,3]benzodiazepine?
The IUPAC name of 5-(2,6-difluorophenyl)-3-methyl-2,6-dihydropyrazolo[4,3-d][1,3]benzodiazepine (CID 166043298) is 5-(2,6-difluorophenyl)-3-methyl-2,6-dihydropyrazolo[4,3-d][1,3]benzodiazepine.
What is the SMILES notation for 5-(2,6-difluorophenyl)-3-methyl-2,6-dihydropyrazolo[4,3-d][1,3]benzodiazepine?
The canonical SMILES for 5-(2,6-difluorophenyl)-3-methyl-2,6-dihydropyrazolo[4,3-d][1,3]benzodiazepine is Cc1[nH]nc2c1N=C(c1c(F)cccc1F)Nc1ccccc1-2.
What is the InChIKey of 5-(2,6-difluorophenyl)-3-methyl-2,6-dihydropyrazolo[4,3-d][1,3]benzodiazepine?
The InChIKey is XWUJNTBLPWKOCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F2N4/c1-9-15-16(23-22-9)10-5-2-3-8-13(10)20-17(21-15)14-11(18)6-4-7-12(14)19/h2-8H,1H3,(H,20,21)(H,22,23).
What are the key properties of 5-(2,6-difluorophenyl)-3-methyl-2,6-dihydropyrazolo[4,3-d][1,3]benzodiazepine?
5-(2,6-difluorophenyl)-3-methyl-2,6-dihydropyrazolo[4,3-d][1,3]benzodiazepine has a molecular weight of 310.31 g/mol, XLogP of 4.17, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,6-difluorophenyl)-3-methyl-2,6-dihydropyrazolo[4,3-d][1,3]benzodiazepine is sourced from PubChem (CID 166043298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).