5-(2-fluorophenyl)-3-methyl-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine-7-carbonitrile

C18H12FN5 — CID 135422951

IUPAC5-(2-fluorophenyl)-3-methyl-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine-7-carbonitrile
SMILESCc1[nH]nc2c1N=C(c1ccccc1F)c1cc(C#N)ccc1N2
InChIInChI=1S/C18H12FN5/c1-10-16-18(24-23-10)21-15-7-6-11(9-20)8-13(15)17(22-16)12-4-2-3-5-14(12)19/h2-8H,1H3,(H2,21,23,24)
InChIKeyCJLJMEJZOSKKDY-UHFFFAOYSA-N
MW317.33 g/mol
LogP3.95
Rot. Bonds1

About 5-(2-fluorophenyl)-3-methyl-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine-7-carbonitrile

5-(2-fluorophenyl)-3-methyl-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine-7-carbonitrile (PubChem CID 135422951) has the molecular formula C18H12FN5 and a molecular weight of 317.33 g/mol. Its IUPAC name is 5-(2-fluorophenyl)-3-methyl-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine-7-carbonitrile.

Molecular Properties

Compound Name5-(2-fluorophenyl)-3-methyl-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine-7-carbonitrile
PubChem CID135422951
Molecular FormulaC18H12FN5
Molecular Weight317.33 g/mol
Exact Mass317.11
IUPAC Name5-(2-fluorophenyl)-3-methyl-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine-7-carbonitrile
SMILESCc1[nH]nc2c1N=C(c1ccccc1F)c1cc(C#N)ccc1N2
InChIInChI=1S/C18H12FN5/c1-10-16-18(24-23-10)21-15-7-6-11(9-20)8-13(15)17(22-16)12-4-2-3-5-14(12)19/h2-8H,1H3,(H2,21,23,24)
InChIKeyCJLJMEJZOSKKDY-UHFFFAOYSA-N
XLogP3.95
TPSA76.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.33
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N2-(5-phenyl-1H-pyrazol-3-yl)benzene-1,2-diamine
CID 2423957
5-(2-Chlorophenyl)-3-methyl-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine
CID 136002545
7-Fluoro-3-methyl-5-phenyl-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine
CID 135484509
3-Methyl-5-phenyl-2,10-dihydrobenzo[e]pyrazolo[4,3-b][1,4]diazepine
CID 136002530
7-Fluoro-5-(2-fluorophenyl)-3-methyl-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine
CID 136002531
5-(2-Fluorophenyl)-1,10-dihydropyrazolo[5,4-b][1,4]benzodiazepine-7-carbonitrile
CID 136002660
5-(2-Fluorophenyl)-3-methyl-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine
CID 136002667
5-Methyl-3-(4-trifluoromethyl-phenylamino)-1H-pyrazole-4-carbonitrile
CID 10825617
3-(4-tert-Butyl-phenylamino)-5-methyl-1H-pyrazole-4-carbonitrile
CID 10491179
3-(4-Fluoro-phenylamino)-5-methyl-1H-pyrazole-4-carbonitrile
CID 10512886
5-Cyclopentyl-3-(4-trifluoromethyl-phenylamino)-1H-pyrazole-4-carbonitrile
CID 10519719
5-Isopropyl-3-(4-trifluoromethyl-phenylamino)-1H-pyrazole-4-carbonitrile
CID 10565707

Frequently Asked Questions

What is the IUPAC name of 5-(2-fluorophenyl)-3-methyl-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine-7-carbonitrile?
The IUPAC name of 5-(2-fluorophenyl)-3-methyl-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine-7-carbonitrile (CID 135422951) is 5-(2-fluorophenyl)-3-methyl-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine-7-carbonitrile.
What is the SMILES notation for 5-(2-fluorophenyl)-3-methyl-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine-7-carbonitrile?
The canonical SMILES for 5-(2-fluorophenyl)-3-methyl-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine-7-carbonitrile is Cc1[nH]nc2c1N=C(c1ccccc1F)c1cc(C#N)ccc1N2.
What is the InChIKey of 5-(2-fluorophenyl)-3-methyl-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine-7-carbonitrile?
The InChIKey is CJLJMEJZOSKKDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12FN5/c1-10-16-18(24-23-10)21-15-7-6-11(9-20)8-13(15)17(22-16)12-4-2-3-5-14(12)19/h2-8H,1H3,(H2,21,23,24).
What are the key properties of 5-(2-fluorophenyl)-3-methyl-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine-7-carbonitrile?
5-(2-fluorophenyl)-3-methyl-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine-7-carbonitrile has a molecular weight of 317.33 g/mol, XLogP of 3.95, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-fluorophenyl)-3-methyl-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine-7-carbonitrile is sourced from PubChem (CID 135422951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).