5-(2,6-difluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepin-9-amine

C16H11F2N5 — CID 166043284

IUPAC5-(2,6-difluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepin-9-amine
SMILESNc1ccc2c(c1)-c1[nH]ncc1NC(c1c(F)cccc1F)=N2
InChIInChI=1S/C16H11F2N5/c17-10-2-1-3-11(18)14(10)16-21-12-5-4-8(19)6-9(12)15-13(22-16)7-20-23-15/h1-7H,19H2,(H,20,23)(H,21,22)
InChIKeyRLJDWEMZHIUZQD-UHFFFAOYSA-N
MW311.30 g/mol
LogP3.44
Rot. Bonds1

About 5-(2,6-difluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepin-9-amine

5-(2,6-difluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepin-9-amine (PubChem CID 166043284) has the molecular formula C16H11F2N5 and a molecular weight of 311.30 g/mol. Its IUPAC name is 5-(2,6-difluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepin-9-amine.

Molecular Properties

Compound Name5-(2,6-difluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepin-9-amine
PubChem CID166043284
Molecular FormulaC16H11F2N5
Molecular Weight311.30 g/mol
Exact Mass311.10
IUPAC Name5-(2,6-difluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepin-9-amine
SMILESNc1ccc2c(c1)-c1[nH]ncc1NC(c1c(F)cccc1F)=N2
InChIInChI=1S/C16H11F2N5/c17-10-2-1-3-11(18)14(10)16-21-12-5-4-8(19)6-9(12)15-13(22-16)7-20-23-15/h1-7H,19H2,(H,20,23)(H,21,22)
InChIKeyRLJDWEMZHIUZQD-UHFFFAOYSA-N
XLogP3.44
TPSA79.09 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.30
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-(1H-pyrazol-5-yl)aniline
CID 22493258
1-N-[[5-(3,5-difluorophenyl)-1H-pyrazol-4-yl]methyl]-4-N,4-N-diethylbenzene-1,4-diamine
CID 155543075
N'-[3-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-5-(trifluoromethyl)phenyl]ethane-1,2-diamine
CID 59888700
N-[(3,4-difluorophenyl)methyl]-5-(4-fluorophenyl)-1-methyl-7-methylidenepyrazolo[4,5-d]pyrimidin-6-amine
CID 89206635
(2E)-4-[1H-indazol-5-yl-[C-methyl-N-(3,3,3-trifluoroprop-1-en-2-yl)carbonimidoyl]amino]-3-methylpenta-2,4-dienimidoyl fluoride
CID 122661651
5-(2-Fluorophenyl)-7-isocyano-3-methyl-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine
CID 136037457
2-ethyl-4-methylidene-3-(1H-pyrazol-4-yl)-5-(trifluoromethyl)quinazoline
CID 139564629
(NZ)-3-(1H-indazol-5-ylamino)-N-prop-2-enylidene-N'-(2,2,2-trifluoroethyl)piperidine-1-carboximidamide
CID 143370547
1-(5-phenyl-1H-pyrazol-4-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 153390075
5-[1-[3-(3-fluorophenyl)anilino]ethenyl]-N-(1-piperidin-4-ylethenyl)-1H-pyrazol-4-amine
CID 155010111
[6-butyl-5-(2,6-difluorophenyl)-1H-pyrazolo[4,5-d][1,3]diazepin-8-yl]methanimine
CID 163302680
5-(2,6-Difluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine-8-carboxamide
CID 163404776

Frequently Asked Questions

What is the IUPAC name of 5-(2,6-difluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepin-9-amine?
The IUPAC name of 5-(2,6-difluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepin-9-amine (CID 166043284) is 5-(2,6-difluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepin-9-amine.
What is the SMILES notation for 5-(2,6-difluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepin-9-amine?
The canonical SMILES for 5-(2,6-difluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepin-9-amine is Nc1ccc2c(c1)-c1[nH]ncc1NC(c1c(F)cccc1F)=N2.
What is the InChIKey of 5-(2,6-difluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepin-9-amine?
The InChIKey is RLJDWEMZHIUZQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F2N5/c17-10-2-1-3-11(18)14(10)16-21-12-5-4-8(19)6-9(12)15-13(22-16)7-20-23-15/h1-7H,19H2,(H,20,23)(H,21,22).
What are the key properties of 5-(2,6-difluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepin-9-amine?
5-(2,6-difluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepin-9-amine has a molecular weight of 311.30 g/mol, XLogP of 3.44, 1 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]benzodiazepin-9-amine is sourced from PubChem (CID 166043284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).