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

C16H9ClF2N4 — CID 166043229

IUPAC5-(2-chloro-6-fluorophenyl)-9-fluoro-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine
SMILESFc1ccc2c(c1)-c1[nH]ncc1NC(c1c(F)cccc1Cl)=N2
InChIInChI=1S/C16H9ClF2N4/c17-10-2-1-3-11(19)14(10)16-21-12-5-4-8(18)6-9(12)15-13(22-16)7-20-23-15/h1-7H,(H,20,23)(H,21,22)
InChIKeyBPLIIIXGUWPQMJ-UHFFFAOYSA-N
MW330.73 g/mol
LogP4.51
Rot. Bonds1

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

5-(2-chloro-6-fluorophenyl)-9-fluoro-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine (PubChem CID 166043229) has the molecular formula C16H9ClF2N4 and a molecular weight of 330.73 g/mol. Its IUPAC name is 5-(2-chloro-6-fluorophenyl)-9-fluoro-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine.

Molecular Properties

Compound Name5-(2-chloro-6-fluorophenyl)-9-fluoro-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine
PubChem CID166043229
Molecular FormulaC16H9ClF2N4
Molecular Weight330.73 g/mol
Exact Mass330.05
IUPAC Name5-(2-chloro-6-fluorophenyl)-9-fluoro-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine
SMILESFc1ccc2c(c1)-c1[nH]ncc1NC(c1c(F)cccc1Cl)=N2
InChIInChI=1S/C16H9ClF2N4/c17-10-2-1-3-11(19)14(10)16-21-12-5-4-8(18)6-9(12)15-13(22-16)7-20-23-15/h1-7H,(H,20,23)(H,21,22)
InChIKeyBPLIIIXGUWPQMJ-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

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Related Compounds

5-(2-chloro-6-fluorophenyl)-9-(trifluoromethoxy)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine
CID 170547173
5-(2,6-dichlorophenyl)-8-(3-fluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine
CID 170547203
5-(2,6-difluorophenyl)-9-ethyl-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine
CID 166043213
8-butan-2-yloxy-5-(2-chloro-6-fluorophenyl)-9-fluoro-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine
CID 170547163
5-(2,6-dichlorophenyl)-9-fluoro-8-pyridazin-4-yl-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine
CID 170547193
5-(2,6-difluorophenyl)-9-(2-fluoroethyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine
CID 166043267
8-(2,6-difluorophenyl)-3,4,7,9,12,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,7,11-pentaene
CID 166043233
5-(2,6-difluorophenyl)-9-(3,6-dihydro-2H-pyran-4-yl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine
CID 170547180
methyl 8-(2,6-difluorophenyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,10,12-hexaene-13-carboxylate
CID 163404771
8-(2,6-difluorophenyl)-13-(1H-pyrrol-2-yl)-3,4,7,9,11-pentazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,8,11,13-hexaene
CID 170547214
2-(2-chloro-6-fluorophenyl)-1H-perimidine
CID 110538756
2,2,3,3,5,5,6,6-octadeuterio-4-[8-(2,6-difluorophenyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,10,12-hexaen-13-yl]morpholine
CID 171630370

Frequently Asked Questions

What is the IUPAC name of 5-(2-chloro-6-fluorophenyl)-9-fluoro-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine?
The IUPAC name of 5-(2-chloro-6-fluorophenyl)-9-fluoro-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine (CID 166043229) is 5-(2-chloro-6-fluorophenyl)-9-fluoro-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine.
What is the SMILES notation for 5-(2-chloro-6-fluorophenyl)-9-fluoro-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine?
The canonical SMILES for 5-(2-chloro-6-fluorophenyl)-9-fluoro-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine is Fc1ccc2c(c1)-c1[nH]ncc1NC(c1c(F)cccc1Cl)=N2.
What is the InChIKey of 5-(2-chloro-6-fluorophenyl)-9-fluoro-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine?
The InChIKey is BPLIIIXGUWPQMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9ClF2N4/c17-10-2-1-3-11(19)14(10)16-21-12-5-4-8(18)6-9(12)15-13(22-16)7-20-23-15/h1-7H,(H,20,23)(H,21,22).
What are the key properties of 5-(2-chloro-6-fluorophenyl)-9-fluoro-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine?
5-(2-chloro-6-fluorophenyl)-9-fluoro-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-(2-chloro-6-fluorophenyl)-9-fluoro-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine is sourced from PubChem (CID 166043229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).