N'-[3-bromo-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylpropane-1,3-diamine

C17H20BrN5 — CID 70843397

IUPACN'-[3-bromo-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylpropane-1,3-diamine
SMILESCNCCCNc1cc(-c2ccccc2C)nc2c(Br)cnn12
InChIInChI=1S/C17H20BrN5/c1-12-6-3-4-7-13(12)15-10-16(20-9-5-8-19-2)23-17(22-15)14(18)11-21-23/h3-4,6-7,10-11,19-20H,5,8-9H2,1-2H3
InChIKeyHJOCIECLDPXBTB-UHFFFAOYSA-N
MW374.29 g/mol
LogP3.49
Rot. Bonds6

About N'-[3-bromo-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylpropane-1,3-diamine

N'-[3-bromo-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylpropane-1,3-diamine (PubChem CID 70843397) has the molecular formula C17H20BrN5 and a molecular weight of 374.29 g/mol. Its IUPAC name is N'-[3-bromo-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-[3-bromo-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylpropane-1,3-diamine
PubChem CID70843397
Molecular FormulaC17H20BrN5
Molecular Weight374.29 g/mol
Exact Mass373.09
IUPAC NameN'-[3-bromo-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylpropane-1,3-diamine
SMILESCNCCCNc1cc(-c2ccccc2C)nc2c(Br)cnn12
InChIInChI=1S/C17H20BrN5/c1-12-6-3-4-7-13(12)15-10-16(20-9-5-8-19-2)23-17(22-15)14(18)11-21-23/h3-4,6-7,10-11,19-20H,5,8-9H2,1-2H3
InChIKeyHJOCIECLDPXBTB-UHFFFAOYSA-N
XLogP3.49
TPSA54.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.29
LogP ≤ 53.49
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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Related Compounds

N'-[5-(2-aminophenyl)-3-bromopyrazolo[1,5-a]pyrimidin-7-yl]-N-methylpropane-1,3-diamine
CID 89057975
N'-[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylbutane-1,4-diamine;ethane
CID 143090193
N-[3-bromo-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N'-(1-cyclopropylethenyl)butane-1,4-diamine
CID 143441629
N-[3-[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-N,2-dimethylbenzamide
CID 142870279
3-bromo-N-cyclopentyl-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 143441458
N-[2-[[3-bromo-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 142870850
N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]propane-1-sulfonamide
CID 21067986
N-[2-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-2-methylbenzenesulfonamide
CID 21067437
N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-5-fluoro-2-methylbenzenesulfonamide
CID 21067888
N-[4-[[[3-bromo-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]benzenesulfonamide
CID 143440804
3-bromo-5-(2-methylphenyl)-N-(1-methylpiperidin-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 143090497
4-[[3-[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl-methylamino]methyl]benzene-1,3-diol
CID 142871464

Frequently Asked Questions

What is the IUPAC name of N'-[3-bromo-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylpropane-1,3-diamine?
The IUPAC name of N'-[3-bromo-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylpropane-1,3-diamine (CID 70843397) is N'-[3-bromo-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylpropane-1,3-diamine.
What is the SMILES notation for N'-[3-bromo-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylpropane-1,3-diamine?
The canonical SMILES for N'-[3-bromo-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylpropane-1,3-diamine is CNCCCNc1cc(-c2ccccc2C)nc2c(Br)cnn12.
What is the InChIKey of N'-[3-bromo-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylpropane-1,3-diamine?
The InChIKey is HJOCIECLDPXBTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrN5/c1-12-6-3-4-7-13(12)15-10-16(20-9-5-8-19-2)23-17(22-15)14(18)11-21-23/h3-4,6-7,10-11,19-20H,5,8-9H2,1-2H3.
What are the key properties of N'-[3-bromo-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylpropane-1,3-diamine?
N'-[3-bromo-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylpropane-1,3-diamine has a molecular weight of 374.29 g/mol, XLogP of 3.49, 6 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-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylpropane-1,3-diamine is sourced from PubChem (CID 70843397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).