N'-[3-bromo-5-(2-chlorocyclohepta-1,3,5-trien-1-yl)-6H-pyrazolo[1,5-a][1,3]diazepin-8-yl]-N-methylethane-1,2-diamine

C17H19BrClN5 — CID 143441990

IUPACN'-[3-bromo-5-(2-chlorocyclohepta-1,3,5-trien-1-yl)-6H-pyrazolo[1,5-a][1,3]diazepin-8-yl]-N-methylethane-1,2-diamine
SMILESCNCCNC1=CCC(C2=C(Cl)C=CC=CC2)=Nc2c(Br)cnn21
InChIInChI=1S/C17H19BrClN5/c1-20-9-10-21-16-8-7-15(12-5-3-2-4-6-14(12)19)23-17-13(18)11-22-24(16)17/h2-4,6,8,11,20-21H,5,7,9-10H2,1H3
InChIKeyRHQCGTJDVGVBFT-UHFFFAOYSA-N
MW408.73 g/mol
LogP3.74
Rot. Bonds5

About N'-[3-bromo-5-(2-chlorocyclohepta-1,3,5-trien-1-yl)-6H-pyrazolo[1,5-a][1,3]diazepin-8-yl]-N-methylethane-1,2-diamine

N'-[3-bromo-5-(2-chlorocyclohepta-1,3,5-trien-1-yl)-6H-pyrazolo[1,5-a][1,3]diazepin-8-yl]-N-methylethane-1,2-diamine (PubChem CID 143441990) has the molecular formula C17H19BrClN5 and a molecular weight of 408.73 g/mol. Its IUPAC name is N'-[3-bromo-5-(2-chlorocyclohepta-1,3,5-trien-1-yl)-6H-pyrazolo[1,5-a][1,3]diazepin-8-yl]-N-methylethane-1,2-diamine.

Molecular Properties

Compound NameN'-[3-bromo-5-(2-chlorocyclohepta-1,3,5-trien-1-yl)-6H-pyrazolo[1,5-a][1,3]diazepin-8-yl]-N-methylethane-1,2-diamine
PubChem CID143441990
Molecular FormulaC17H19BrClN5
Molecular Weight408.73 g/mol
Exact Mass407.05
IUPAC NameN'-[3-bromo-5-(2-chlorocyclohepta-1,3,5-trien-1-yl)-6H-pyrazolo[1,5-a][1,3]diazepin-8-yl]-N-methylethane-1,2-diamine
SMILESCNCCNC1=CCC(C2=C(Cl)C=CC=CC2)=Nc2c(Br)cnn21
InChIInChI=1S/C17H19BrClN5/c1-20-9-10-21-16-8-7-15(12-5-3-2-4-6-14(12)19)23-17-13(18)11-22-24(16)17/h2-4,6,8,11,20-21H,5,7,9-10H2,1H3
InChIKeyRHQCGTJDVGVBFT-UHFFFAOYSA-N
XLogP3.74
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.73
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[3-bromo-5-(2-chlorocyclohepta-1,3,5-trien-1-yl)-6H-pyrazolo[1,5-a][1,3]diazepin-8-yl]-N-methylethane-1,2-diamine?
The IUPAC name of N'-[3-bromo-5-(2-chlorocyclohepta-1,3,5-trien-1-yl)-6H-pyrazolo[1,5-a][1,3]diazepin-8-yl]-N-methylethane-1,2-diamine (CID 143441990) is N'-[3-bromo-5-(2-chlorocyclohepta-1,3,5-trien-1-yl)-6H-pyrazolo[1,5-a][1,3]diazepin-8-yl]-N-methylethane-1,2-diamine.
What is the SMILES notation for N'-[3-bromo-5-(2-chlorocyclohepta-1,3,5-trien-1-yl)-6H-pyrazolo[1,5-a][1,3]diazepin-8-yl]-N-methylethane-1,2-diamine?
The canonical SMILES for N'-[3-bromo-5-(2-chlorocyclohepta-1,3,5-trien-1-yl)-6H-pyrazolo[1,5-a][1,3]diazepin-8-yl]-N-methylethane-1,2-diamine is CNCCNC1=CCC(C2=C(Cl)C=CC=CC2)=Nc2c(Br)cnn21.
What is the InChIKey of N'-[3-bromo-5-(2-chlorocyclohepta-1,3,5-trien-1-yl)-6H-pyrazolo[1,5-a][1,3]diazepin-8-yl]-N-methylethane-1,2-diamine?
The InChIKey is RHQCGTJDVGVBFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrClN5/c1-20-9-10-21-16-8-7-15(12-5-3-2-4-6-14(12)19)23-17-13(18)11-22-24(16)17/h2-4,6,8,11,20-21H,5,7,9-10H2,1H3.
What are the key properties of N'-[3-bromo-5-(2-chlorocyclohepta-1,3,5-trien-1-yl)-6H-pyrazolo[1,5-a][1,3]diazepin-8-yl]-N-methylethane-1,2-diamine?
N'-[3-bromo-5-(2-chlorocyclohepta-1,3,5-trien-1-yl)-6H-pyrazolo[1,5-a][1,3]diazepin-8-yl]-N-methylethane-1,2-diamine has a molecular weight of 408.73 g/mol, XLogP of 3.74, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-bromo-5-(2-chlorocyclohepta-1,3,5-trien-1-yl)-6H-pyrazolo[1,5-a][1,3]diazepin-8-yl]-N-methylethane-1,2-diamine is sourced from PubChem (CID 143441990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).