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

C17H12ClFN4 — CID 166043224

IUPAC5-(2-chloro-6-fluorophenyl)-9-methyl-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine
SMILESCc1ccc2c(c1)-c1[nH]ncc1NC(c1c(F)cccc1Cl)=N2
InChIInChI=1S/C17H12ClFN4/c1-9-5-6-13-10(7-9)16-14(8-20-23-16)22-17(21-13)15-11(18)3-2-4-12(15)19/h2-8H,1H3,(H,20,23)(H,21,22)
InChIKeySZEZCTUPRMPBGA-UHFFFAOYSA-N
MW326.76 g/mol
LogP4.68
Rot. Bonds1

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

5-(2-chloro-6-fluorophenyl)-9-methyl-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine (PubChem CID 166043224) has the molecular formula C17H12ClFN4 and a molecular weight of 326.76 g/mol. Its IUPAC name is 5-(2-chloro-6-fluorophenyl)-9-methyl-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine.

Molecular Properties

Compound Name5-(2-chloro-6-fluorophenyl)-9-methyl-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine
PubChem CID166043224
Molecular FormulaC17H12ClFN4
Molecular Weight326.76 g/mol
Exact Mass326.07
IUPAC Name5-(2-chloro-6-fluorophenyl)-9-methyl-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine
SMILESCc1ccc2c(c1)-c1[nH]ncc1NC(c1c(F)cccc1Cl)=N2
InChIInChI=1S/C17H12ClFN4/c1-9-5-6-13-10(7-9)16-14(8-20-23-16)22-17(21-13)15-11(18)3-2-4-12(15)19/h2-8H,1H3,(H,20,23)(H,21,22)
InChIKeySZEZCTUPRMPBGA-UHFFFAOYSA-N
XLogP4.68
TPSA53.07 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.76
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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-pyrazol-4-yl)-3H-1,4-benzodiazepin-2-amine
CID 135521878
5-(2-chlorophenyl)-7-fluoro-N,N,3-trimethyl-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepin-8-amine
CID 135424271
N-[(2-chloro-6-fluorophenyl)methyl]-2,3,4-trifluoro-6-(1H-pyrazol-5-yl)aniline
CID 141734809
[5-(4-chloro-2,6-difluorophenyl)-6-propyl-1H-pyrazolo[4,5-d][1,3]diazepin-8-yl]methanimine
CID 163302534
5-(2-chloro-6-fluorophenyl)-N-(2-fluoroethyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine-9-carboxamide
CID 163404775
9-Chloro-5-(2,6-difluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine
CID 166043204
5-[2-(Trifluoromethyl)phenyl]-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine
CID 166043206
9-Methyl-5-(2,3,6-trifluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine
CID 166043207

Frequently Asked Questions

What is the IUPAC name of 5-(2-chloro-6-fluorophenyl)-9-methyl-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine?
The IUPAC name of 5-(2-chloro-6-fluorophenyl)-9-methyl-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine (CID 166043224) is 5-(2-chloro-6-fluorophenyl)-9-methyl-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine.
What is the SMILES notation for 5-(2-chloro-6-fluorophenyl)-9-methyl-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine?
The canonical SMILES for 5-(2-chloro-6-fluorophenyl)-9-methyl-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine is Cc1ccc2c(c1)-c1[nH]ncc1NC(c1c(F)cccc1Cl)=N2.
What is the InChIKey of 5-(2-chloro-6-fluorophenyl)-9-methyl-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine?
The InChIKey is SZEZCTUPRMPBGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClFN4/c1-9-5-6-13-10(7-9)16-14(8-20-23-16)22-17(21-13)15-11(18)3-2-4-12(15)19/h2-8H,1H3,(H,20,23)(H,21,22).
What are the key properties of 5-(2-chloro-6-fluorophenyl)-9-methyl-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine?
5-(2-chloro-6-fluorophenyl)-9-methyl-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine has a molecular weight of 326.76 g/mol, XLogP of 4.68, 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-methyl-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine is sourced from PubChem (CID 166043224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).