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

C17H11F2N5O — CID 163404776

IUPAC5-(2,6-difluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine-8-carboxamide
SMILESNC(=O)c1ccc2c(c1)N=C(c1c(F)cccc1F)Nc1cn[nH]c1-2
InChIInChI=1S/C17H11F2N5O/c18-10-2-1-3-11(19)14(10)17-22-12-6-8(16(20)25)4-5-9(12)15-13(23-17)7-21-24-15/h1-7H,(H2,20,25)(H,21,24)(H,22,23)
InChIKeyBZHFMGOMYPLSHE-UHFFFAOYSA-N
MW339.31 g/mol
LogP2.96
Rot. Bonds2

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

5-(2,6-difluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine-8-carboxamide (PubChem CID 163404776) has the molecular formula C17H11F2N5O and a molecular weight of 339.31 g/mol. Its IUPAC name is 5-(2,6-difluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine-8-carboxamide.

Molecular Properties

Compound Name5-(2,6-difluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine-8-carboxamide
PubChem CID163404776
Molecular FormulaC17H11F2N5O
Molecular Weight339.31 g/mol
Exact Mass339.09
IUPAC Name5-(2,6-difluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine-8-carboxamide
SMILESNC(=O)c1ccc2c(c1)N=C(c1c(F)cccc1F)Nc1cn[nH]c1-2
InChIInChI=1S/C17H11F2N5O/c18-10-2-1-3-11(19)14(10)17-22-12-6-8(16(20)25)4-5-9(12)15-13(23-17)7-21-24-15/h1-7H,(H2,20,25)(H,21,24)(H,22,23)
InChIKeyBZHFMGOMYPLSHE-UHFFFAOYSA-N
XLogP2.96
TPSA96.16 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.31
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(2,6-difluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine-8-carboxamide?
The IUPAC name of 5-(2,6-difluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine-8-carboxamide (CID 163404776) is 5-(2,6-difluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine-8-carboxamide.
What is the SMILES notation for 5-(2,6-difluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine-8-carboxamide?
The canonical SMILES for 5-(2,6-difluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine-8-carboxamide is NC(=O)c1ccc2c(c1)N=C(c1c(F)cccc1F)Nc1cn[nH]c1-2.
What is the InChIKey of 5-(2,6-difluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine-8-carboxamide?
The InChIKey is BZHFMGOMYPLSHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F2N5O/c18-10-2-1-3-11(19)14(10)17-22-12-6-8(16(20)25)4-5-9(12)15-13(23-17)7-21-24-15/h1-7H,(H2,20,25)(H,21,24)(H,22,23).
What are the key properties of 5-(2,6-difluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine-8-carboxamide?
5-(2,6-difluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine-8-carboxamide has a molecular weight of 339.31 g/mol, XLogP of 2.96, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,6-difluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine-8-carboxamide is sourced from PubChem (CID 163404776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).