5-(2-chlorophenyl)-8-ethoxy-7-fluoro-3-methyl-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine

C19H16ClFN4O — CID 135487529

IUPAC5-(2-chlorophenyl)-8-ethoxy-7-fluoro-3-methyl-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine
SMILESCCOc1cc2c(cc1F)C(c1ccccc1Cl)=Nc1c(n[nH]c1C)N2
InChIInChI=1S/C19H16ClFN4O/c1-3-26-16-9-15-12(8-14(16)21)18(11-6-4-5-7-13(11)20)23-17-10(2)24-25-19(17)22-15/h4-9H,3H2,1-2H3,(H2,22,24,25)
InChIKeyJKCHCCDLASSFQD-UHFFFAOYSA-N
MW370.82 g/mol
LogP5.14
Rot. Bonds3

About 5-(2-chlorophenyl)-8-ethoxy-7-fluoro-3-methyl-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine

5-(2-chlorophenyl)-8-ethoxy-7-fluoro-3-methyl-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine (PubChem CID 135487529) has the molecular formula C19H16ClFN4O and a molecular weight of 370.82 g/mol. Its IUPAC name is 5-(2-chlorophenyl)-8-ethoxy-7-fluoro-3-methyl-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine.

Molecular Properties

Compound Name5-(2-chlorophenyl)-8-ethoxy-7-fluoro-3-methyl-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine
PubChem CID135487529
Molecular FormulaC19H16ClFN4O
Molecular Weight370.82 g/mol
Exact Mass370.10
IUPAC Name5-(2-chlorophenyl)-8-ethoxy-7-fluoro-3-methyl-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine
SMILESCCOc1cc2c(cc1F)C(c1ccccc1Cl)=Nc1c(n[nH]c1C)N2
InChIInChI=1S/C19H16ClFN4O/c1-3-26-16-9-15-12(8-14(16)21)18(11-6-4-5-7-13(11)20)23-17-10(2)24-25-19(17)22-15/h4-9H,3H2,1-2H3,(H2,22,24,25)
InChIKeyJKCHCCDLASSFQD-UHFFFAOYSA-N
XLogP5.14
TPSA62.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.82
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(2-chlorophenyl)-8-ethoxy-7-fluoro-3-methyl-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine?
The IUPAC name of 5-(2-chlorophenyl)-8-ethoxy-7-fluoro-3-methyl-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine (CID 135487529) is 5-(2-chlorophenyl)-8-ethoxy-7-fluoro-3-methyl-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine.
What is the SMILES notation for 5-(2-chlorophenyl)-8-ethoxy-7-fluoro-3-methyl-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine?
The canonical SMILES for 5-(2-chlorophenyl)-8-ethoxy-7-fluoro-3-methyl-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine is CCOc1cc2c(cc1F)C(c1ccccc1Cl)=Nc1c(n[nH]c1C)N2.
What is the InChIKey of 5-(2-chlorophenyl)-8-ethoxy-7-fluoro-3-methyl-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine?
The InChIKey is JKCHCCDLASSFQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClFN4O/c1-3-26-16-9-15-12(8-14(16)21)18(11-6-4-5-7-13(11)20)23-17-10(2)24-25-19(17)22-15/h4-9H,3H2,1-2H3,(H2,22,24,25).
What are the key properties of 5-(2-chlorophenyl)-8-ethoxy-7-fluoro-3-methyl-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine?
5-(2-chlorophenyl)-8-ethoxy-7-fluoro-3-methyl-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine has a molecular weight of 370.82 g/mol, XLogP of 5.14, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chlorophenyl)-8-ethoxy-7-fluoro-3-methyl-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine is sourced from PubChem (CID 135487529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).