5-(2,6-dichlorophenyl)-8-(3-fluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine

C22H13Cl2FN4 — CID 170547203

IUPAC5-(2,6-dichlorophenyl)-8-(3-fluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine
SMILESFc1cccc(-c2ccc3c(c2)N=C(c2c(Cl)cccc2Cl)Nc2cn[nH]c2-3)c1
InChIInChI=1S/C22H13Cl2FN4/c23-16-5-2-6-17(24)20(16)22-27-18-10-13(12-3-1-4-14(25)9-12)7-8-15(18)21-19(28-22)11-26-29-21/h1-11H,(H,26,29)(H,27,28)
InChIKeyMXSOOARJBQCVNW-UHFFFAOYSA-N
MW423.28 g/mol
LogP6.69
Rot. Bonds2

About 5-(2,6-dichlorophenyl)-8-(3-fluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine

5-(2,6-dichlorophenyl)-8-(3-fluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine (PubChem CID 170547203) has the molecular formula C22H13Cl2FN4 and a molecular weight of 423.28 g/mol. Its IUPAC name is 5-(2,6-dichlorophenyl)-8-(3-fluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine.

Molecular Properties

Compound Name5-(2,6-dichlorophenyl)-8-(3-fluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine
PubChem CID170547203
Molecular FormulaC22H13Cl2FN4
Molecular Weight423.28 g/mol
Exact Mass422.05
IUPAC Name5-(2,6-dichlorophenyl)-8-(3-fluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine
SMILESFc1cccc(-c2ccc3c(c2)N=C(c2c(Cl)cccc2Cl)Nc2cn[nH]c2-3)c1
InChIInChI=1S/C22H13Cl2FN4/c23-16-5-2-6-17(24)20(16)22-27-18-10-13(12-3-1-4-14(25)9-12)7-8-15(18)21-19(28-22)11-26-29-21/h1-11H,(H,26,29)(H,27,28)
InChIKeyMXSOOARJBQCVNW-UHFFFAOYSA-N
XLogP6.69
TPSA53.07 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.28
LogP ≤ 56.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-(2-chloro-6-fluorophenyl)-9-fluoro-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine
CID 166043229
5-(2,6-dichlorophenyl)-9-fluoro-8-pyridazin-4-yl-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine
CID 170547193
N-[3-[5-(2,6-difluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepin-8-yl]phenyl]acetamide
CID 170547243
5-(2-chloro-6-fluorophenyl)-9-(trifluoromethoxy)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine
CID 170547173
8-butan-2-yloxy-5-(2-chloro-6-fluorophenyl)-9-fluoro-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine
CID 170547163
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-ethyl-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine
CID 166043213
5-(2,6-difluorophenyl)-9-(2-fluoroethyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine
CID 166043267
5-(2,6-difluorophenyl)-9-(3,6-dihydro-2H-pyran-4-yl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine
CID 170547180
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
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
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-(2,6-dichlorophenyl)-8-(3-fluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine?
The IUPAC name of 5-(2,6-dichlorophenyl)-8-(3-fluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine (CID 170547203) is 5-(2,6-dichlorophenyl)-8-(3-fluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine.
What is the SMILES notation for 5-(2,6-dichlorophenyl)-8-(3-fluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine?
The canonical SMILES for 5-(2,6-dichlorophenyl)-8-(3-fluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine is Fc1cccc(-c2ccc3c(c2)N=C(c2c(Cl)cccc2Cl)Nc2cn[nH]c2-3)c1.
What is the InChIKey of 5-(2,6-dichlorophenyl)-8-(3-fluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine?
The InChIKey is MXSOOARJBQCVNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13Cl2FN4/c23-16-5-2-6-17(24)20(16)22-27-18-10-13(12-3-1-4-14(25)9-12)7-8-15(18)21-19(28-22)11-26-29-21/h1-11H,(H,26,29)(H,27,28).
What are the key properties of 5-(2,6-dichlorophenyl)-8-(3-fluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine?
5-(2,6-dichlorophenyl)-8-(3-fluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine has a molecular weight of 423.28 g/mol, XLogP of 6.69, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,6-dichlorophenyl)-8-(3-fluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine is sourced from PubChem (CID 170547203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).