[5-(4-chloro-2,6-difluorophenyl)-6-propyl-1H-pyrazolo[4,5-d][1,3]diazepin-8-yl]methanimine

C16H14ClF2N5 — CID 163302534

IUPAC[5-(4-chloro-2,6-difluorophenyl)-6-propyl-1H-pyrazolo[4,5-d][1,3]diazepin-8-yl]methanimine
SMILES[H]/N=C/C1=CN(CCC)C(c2c(F)cc(Cl)cc2F)=Nc2cn[nH]c21
InChIInChI=1S/C16H14ClF2N5/c1-2-3-24-8-9(6-20)15-13(7-21-23-15)22-16(24)14-11(18)4-10(17)5-12(14)19/h4-8,20H,2-3H2,1H3,(H,21,23)/b20-6+
InChIKeyKZYAPUITYSMBQH-CGOBSMCZSA-N
MW349.77 g/mol
LogP4.14
Rot. Bonds4

About [5-(4-chloro-2,6-difluorophenyl)-6-propyl-1H-pyrazolo[4,5-d][1,3]diazepin-8-yl]methanimine

[5-(4-chloro-2,6-difluorophenyl)-6-propyl-1H-pyrazolo[4,5-d][1,3]diazepin-8-yl]methanimine (PubChem CID 163302534) has the molecular formula C16H14ClF2N5 and a molecular weight of 349.77 g/mol. Its IUPAC name is [5-(4-chloro-2,6-difluorophenyl)-6-propyl-1H-pyrazolo[4,5-d][1,3]diazepin-8-yl]methanimine.

Molecular Properties

Compound Name[5-(4-chloro-2,6-difluorophenyl)-6-propyl-1H-pyrazolo[4,5-d][1,3]diazepin-8-yl]methanimine
PubChem CID163302534
Molecular FormulaC16H14ClF2N5
Molecular Weight349.77 g/mol
Exact Mass349.09
IUPAC Name[5-(4-chloro-2,6-difluorophenyl)-6-propyl-1H-pyrazolo[4,5-d][1,3]diazepin-8-yl]methanimine
SMILES[H]/N=C/C1=CN(CCC)C(c2c(F)cc(Cl)cc2F)=Nc2cn[nH]c21
InChIInChI=1S/C16H14ClF2N5/c1-2-3-24-8-9(6-20)15-13(7-21-23-15)22-16(24)14-11(18)4-10(17)5-12(14)19/h4-8,20H,2-3H2,1H3,(H,21,23)/b20-6+
InChIKeyKZYAPUITYSMBQH-CGOBSMCZSA-N
XLogP4.14
TPSA68.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.77
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N'-[[5-(4-chloro-3-fluorophenyl)-1H-pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine
CID 86303985
N'-[[5-(4-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine
CID 117670984
N-[[5-(4-chloro-3-fluorophenyl)-1H-pyrazol-4-yl]methyl]-N-methylpropan-1-amine
CID 117671131
N-[[5-(4-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]methyl]-N-methylpropan-1-amine
CID 117671152
N-[[5-(4-chloro-3-fluorophenyl)-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine
CID 157073504
9-(2,6-Difluorophenyl)-12-methyl-4,5,8,10,14-pentazatricyclo[8.4.0.03,7]tetradeca-1,3(7),5,8-tetraen-14-amine
CID 163302540
[6-butyl-5-(2,6-difluorophenyl)-1H-pyrazolo[4,5-d][1,3]diazepin-8-yl]methanimine
CID 163302680
8-(4-Chloro-2,6-difluorophenyl)-3,4,7,9,13,14-hexazatetracyclo[7.6.1.02,6.013,16]hexadeca-1(16),2(6),4,7,14-pentaene
CID 163302777
9-Chloro-5-(2,6-difluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine
CID 166043204
9-Chloro-5-(2,4,6-trifluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine
CID 166043208
5-(2-Chloro-6-fluorophenyl)-9-methyl-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine
CID 166043224
5-(2-Chloro-6-fluorophenyl)-9-fluoro-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine
CID 166043229

Frequently Asked Questions

What is the IUPAC name of [5-(4-chloro-2,6-difluorophenyl)-6-propyl-1H-pyrazolo[4,5-d][1,3]diazepin-8-yl]methanimine?
The IUPAC name of [5-(4-chloro-2,6-difluorophenyl)-6-propyl-1H-pyrazolo[4,5-d][1,3]diazepin-8-yl]methanimine (CID 163302534) is [5-(4-chloro-2,6-difluorophenyl)-6-propyl-1H-pyrazolo[4,5-d][1,3]diazepin-8-yl]methanimine.
What is the SMILES notation for [5-(4-chloro-2,6-difluorophenyl)-6-propyl-1H-pyrazolo[4,5-d][1,3]diazepin-8-yl]methanimine?
The canonical SMILES for [5-(4-chloro-2,6-difluorophenyl)-6-propyl-1H-pyrazolo[4,5-d][1,3]diazepin-8-yl]methanimine is [H]/N=C/C1=CN(CCC)C(c2c(F)cc(Cl)cc2F)=Nc2cn[nH]c21.
What is the InChIKey of [5-(4-chloro-2,6-difluorophenyl)-6-propyl-1H-pyrazolo[4,5-d][1,3]diazepin-8-yl]methanimine?
The InChIKey is KZYAPUITYSMBQH-CGOBSMCZSA-N. The full InChI is InChI=1S/C16H14ClF2N5/c1-2-3-24-8-9(6-20)15-13(7-21-23-15)22-16(24)14-11(18)4-10(17)5-12(14)19/h4-8,20H,2-3H2,1H3,(H,21,23)/b20-6+.
What are the key properties of [5-(4-chloro-2,6-difluorophenyl)-6-propyl-1H-pyrazolo[4,5-d][1,3]diazepin-8-yl]methanimine?
[5-(4-chloro-2,6-difluorophenyl)-6-propyl-1H-pyrazolo[4,5-d][1,3]diazepin-8-yl]methanimine has a molecular weight of 349.77 g/mol, XLogP of 4.14, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-chloro-2,6-difluorophenyl)-6-propyl-1H-pyrazolo[4,5-d][1,3]diazepin-8-yl]methanimine is sourced from PubChem (CID 163302534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).