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

C16H9ClF2N4 — CID 166043262

IUPAC5-(3-chloro-2,6-difluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine
SMILESFc1ccc(Cl)c(F)c1C1=Nc2ccccc2-c2[nH]ncc2N1
InChIInChI=1S/C16H9ClF2N4/c17-9-5-6-10(18)13(14(9)19)16-21-11-4-2-1-3-8(11)15-12(22-16)7-20-23-15/h1-7H,(H,20,23)(H,21,22)
InChIKeyOUHVNAHUQDPACO-UHFFFAOYSA-N
MW330.73 g/mol
LogP4.51
Rot. Bonds1

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

5-(3-chloro-2,6-difluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine (PubChem CID 166043262) has the molecular formula C16H9ClF2N4 and a molecular weight of 330.73 g/mol. Its IUPAC name is 5-(3-chloro-2,6-difluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine.

Molecular Properties

Compound Name5-(3-chloro-2,6-difluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine
PubChem CID166043262
Molecular FormulaC16H9ClF2N4
Molecular Weight330.73 g/mol
Exact Mass330.05
IUPAC Name5-(3-chloro-2,6-difluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine
SMILESFc1ccc(Cl)c(F)c1C1=Nc2ccccc2-c2[nH]ncc2N1
InChIInChI=1S/C16H9ClF2N4/c17-9-5-6-10(18)13(14(9)19)16-21-11-4-2-1-3-8(11)15-12(22-16)7-20-23-15/h1-7H,(H,20,23)(H,21,22)
InChIKeyOUHVNAHUQDPACO-UHFFFAOYSA-N
XLogP4.51
TPSA53.07 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.73
LogP ≤ 54.51
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

1-[5-(3-chlorophenyl)-1H-pyrazol-4-yl]piperazine
CID 117209858
7-Chloro-5-(2-fluorophenyl)-1,10-dihydropyrazolo[5,4-b][1,4]benzodiazepine
CID 136002540
5-(2-Chlorophenyl)-1,10-dihydropyrazolo[5,4-b][1,4]benzodiazepin-7-amine
CID 136002661
7-Chloro-5-phenyl-2,10-dihydrobenzo[e]pyrazolo[4,3-b][1,4]diazepine
CID 136002668
7-Chloro-5-(2-chlorophenyl)-1,10-dihydropyrazolo[5,4-b][1,4]benzodiazepine
CID 136002669
7-chloro-N-methyl-5-(1H-triazol-5-yl)-3H-1,4-benzodiazepin-2-amine
CID 135482270
7-chloro-N-methyl-5-(1H-pyrazol-4-yl)-3H-1,4-benzodiazepin-2-amine
CID 135521878
N'-[5-[4-(3-chloro-4-fluorophenyl)-1H-pyrazol-5-yl]-1H-pyrazol-4-yl]ethane-1,2-diamine
CID 141367856
N-[(2-chloro-6-fluorophenyl)methyl]-2,3,4-trifluoro-6-(1H-pyrazol-5-yl)aniline
CID 141734809
1-[2-(3-Chlorophenyl)-4,6-difluorophenyl]-5-(trifluoromethyl)pyrazol-4-amine
CID 149234099
[5-(4-chloro-2,6-difluorophenyl)-6-propyl-1H-pyrazolo[4,5-d][1,3]diazepin-8-yl]methanimine
CID 163302534
9-Chloro-5-(2,6-difluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine
CID 166043204

Frequently Asked Questions

What is the IUPAC name of 5-(3-chloro-2,6-difluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine?
The IUPAC name of 5-(3-chloro-2,6-difluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine (CID 166043262) is 5-(3-chloro-2,6-difluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine.
What is the SMILES notation for 5-(3-chloro-2,6-difluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine?
The canonical SMILES for 5-(3-chloro-2,6-difluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine is Fc1ccc(Cl)c(F)c1C1=Nc2ccccc2-c2[nH]ncc2N1.
What is the InChIKey of 5-(3-chloro-2,6-difluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine?
The InChIKey is OUHVNAHUQDPACO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9ClF2N4/c17-9-5-6-10(18)13(14(9)19)16-21-11-4-2-1-3-8(11)15-12(22-16)7-20-23-15/h1-7H,(H,20,23)(H,21,22).
What are the key properties of 5-(3-chloro-2,6-difluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine?
5-(3-chloro-2,6-difluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine has a molecular weight of 330.73 g/mol, XLogP of 4.51, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloro-2,6-difluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine is sourced from PubChem (CID 166043262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).