5-(2,6-dichlorophenyl)-9-fluoro-8-pyridazin-4-yl-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine

C20H11Cl2FN6 — CID 170547193

IUPAC5-(2,6-dichlorophenyl)-9-fluoro-8-pyridazin-4-yl-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine
SMILESFc1cc2c(cc1-c1ccnnc1)N=C(c1c(Cl)cccc1Cl)Nc1cn[nH]c1-2
InChIInChI=1S/C20H11Cl2FN6/c21-13-2-1-3-14(22)18(13)20-27-16-7-11(10-4-5-24-25-8-10)15(23)6-12(16)19-17(28-20)9-26-29-19/h1-9H,(H,26,29)(H,27,28)
InChIKeyHCCNBTSQIWPSRR-UHFFFAOYSA-N
MW425.25 g/mol
LogP5.48
Rot. Bonds2

About 5-(2,6-dichlorophenyl)-9-fluoro-8-pyridazin-4-yl-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine

5-(2,6-dichlorophenyl)-9-fluoro-8-pyridazin-4-yl-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine (PubChem CID 170547193) has the molecular formula C20H11Cl2FN6 and a molecular weight of 425.25 g/mol. Its IUPAC name is 5-(2,6-dichlorophenyl)-9-fluoro-8-pyridazin-4-yl-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine.

Molecular Properties

Compound Name5-(2,6-dichlorophenyl)-9-fluoro-8-pyridazin-4-yl-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine
PubChem CID170547193
Molecular FormulaC20H11Cl2FN6
Molecular Weight425.25 g/mol
Exact Mass424.04
IUPAC Name5-(2,6-dichlorophenyl)-9-fluoro-8-pyridazin-4-yl-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine
SMILESFc1cc2c(cc1-c1ccnnc1)N=C(c1c(Cl)cccc1Cl)Nc1cn[nH]c1-2
InChIInChI=1S/C20H11Cl2FN6/c21-13-2-1-3-14(22)18(13)20-27-16-7-11(10-4-5-24-25-8-10)15(23)6-12(16)19-17(28-20)9-26-29-19/h1-9H,(H,26,29)(H,27,28)
InChIKeyHCCNBTSQIWPSRR-UHFFFAOYSA-N
XLogP5.48
TPSA78.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.25
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(2,6-dichlorophenyl)-9-fluoro-8-pyridazin-4-yl-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine?
The IUPAC name of 5-(2,6-dichlorophenyl)-9-fluoro-8-pyridazin-4-yl-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine (CID 170547193) is 5-(2,6-dichlorophenyl)-9-fluoro-8-pyridazin-4-yl-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine.
What is the SMILES notation for 5-(2,6-dichlorophenyl)-9-fluoro-8-pyridazin-4-yl-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine?
The canonical SMILES for 5-(2,6-dichlorophenyl)-9-fluoro-8-pyridazin-4-yl-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine is Fc1cc2c(cc1-c1ccnnc1)N=C(c1c(Cl)cccc1Cl)Nc1cn[nH]c1-2.
What is the InChIKey of 5-(2,6-dichlorophenyl)-9-fluoro-8-pyridazin-4-yl-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine?
The InChIKey is HCCNBTSQIWPSRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11Cl2FN6/c21-13-2-1-3-14(22)18(13)20-27-16-7-11(10-4-5-24-25-8-10)15(23)6-12(16)19-17(28-20)9-26-29-19/h1-9H,(H,26,29)(H,27,28).
What are the key properties of 5-(2,6-dichlorophenyl)-9-fluoro-8-pyridazin-4-yl-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine?
5-(2,6-dichlorophenyl)-9-fluoro-8-pyridazin-4-yl-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine has a molecular weight of 425.25 g/mol, XLogP of 5.48, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,6-dichlorophenyl)-9-fluoro-8-pyridazin-4-yl-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine is sourced from PubChem (CID 170547193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).