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

C17H10ClF3N4O — CID 170547160

IUPAC5-(2-chloro-6-fluorophenyl)-9-(difluoromethoxy)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine
SMILESFc1cccc(Cl)c1C1=Nc2ccc(OC(F)F)cc2-c2[nH]ncc2N1
InChIInChI=1S/C17H10ClF3N4O/c18-10-2-1-3-11(19)14(10)16-23-12-5-4-8(26-17(20)21)6-9(12)15-13(24-16)7-22-25-15/h1-7,17H,(H,22,25)(H,23,24)
InChIKeyMCUCYBMARJOZKU-UHFFFAOYSA-N
MW378.74 g/mol
LogP4.97
Rot. Bonds3

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

5-(2-chloro-6-fluorophenyl)-9-(difluoromethoxy)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine (PubChem CID 170547160) has the molecular formula C17H10ClF3N4O and a molecular weight of 378.74 g/mol. Its IUPAC name is 5-(2-chloro-6-fluorophenyl)-9-(difluoromethoxy)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine.

Molecular Properties

Compound Name5-(2-chloro-6-fluorophenyl)-9-(difluoromethoxy)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine
PubChem CID170547160
Molecular FormulaC17H10ClF3N4O
Molecular Weight378.74 g/mol
Exact Mass378.05
IUPAC Name5-(2-chloro-6-fluorophenyl)-9-(difluoromethoxy)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine
SMILESFc1cccc(Cl)c1C1=Nc2ccc(OC(F)F)cc2-c2[nH]ncc2N1
InChIInChI=1S/C17H10ClF3N4O/c18-10-2-1-3-11(19)14(10)16-23-12-5-4-8(26-17(20)21)6-9(12)15-13(24-16)7-22-25-15/h1-7,17H,(H,22,25)(H,23,24)
InChIKeyMCUCYBMARJOZKU-UHFFFAOYSA-N
XLogP4.97
TPSA62.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.74
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(2-chloro-6-fluorophenyl)-9-(difluoromethoxy)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine?
The IUPAC name of 5-(2-chloro-6-fluorophenyl)-9-(difluoromethoxy)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine (CID 170547160) is 5-(2-chloro-6-fluorophenyl)-9-(difluoromethoxy)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine.
What is the SMILES notation for 5-(2-chloro-6-fluorophenyl)-9-(difluoromethoxy)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine?
The canonical SMILES for 5-(2-chloro-6-fluorophenyl)-9-(difluoromethoxy)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine is Fc1cccc(Cl)c1C1=Nc2ccc(OC(F)F)cc2-c2[nH]ncc2N1.
What is the InChIKey of 5-(2-chloro-6-fluorophenyl)-9-(difluoromethoxy)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine?
The InChIKey is MCUCYBMARJOZKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10ClF3N4O/c18-10-2-1-3-11(19)14(10)16-23-12-5-4-8(26-17(20)21)6-9(12)15-13(24-16)7-22-25-15/h1-7,17H,(H,22,25)(H,23,24).
What are the key properties of 5-(2-chloro-6-fluorophenyl)-9-(difluoromethoxy)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine?
5-(2-chloro-6-fluorophenyl)-9-(difluoromethoxy)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine has a molecular weight of 378.74 g/mol, XLogP of 4.97, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloro-6-fluorophenyl)-9-(difluoromethoxy)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine is sourced from PubChem (CID 170547160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).