N'-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-N',2,2-trimethylpropane-1,3-diamine

C12H23BrN4 — CID 79652154

IUPACN'-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-N',2,2-trimethylpropane-1,3-diamine
SMILESCc1nn(C)c(CN(C)CC(C)(C)CN)c1Br
InChIInChI=1S/C12H23BrN4/c1-9-11(13)10(17(5)15-9)6-16(4)8-12(2,3)7-14/h6-8,14H2,1-5H3
InChIKeyHNNSJMKXKMCXPM-UHFFFAOYSA-N
MW303.25 g/mol
LogP1.91
Rot. Bonds5

About N'-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-N',2,2-trimethylpropane-1,3-diamine

N'-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-N',2,2-trimethylpropane-1,3-diamine (PubChem CID 79652154) has the molecular formula C12H23BrN4 and a molecular weight of 303.25 g/mol. Its IUPAC name is N'-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-N',2,2-trimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-N',2,2-trimethylpropane-1,3-diamine
PubChem CID79652154
Molecular FormulaC12H23BrN4
Molecular Weight303.25 g/mol
Exact Mass302.11
IUPAC NameN'-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-N',2,2-trimethylpropane-1,3-diamine
SMILESCc1nn(C)c(CN(C)CC(C)(C)CN)c1Br
InChIInChI=1S/C12H23BrN4/c1-9-11(13)10(17(5)15-9)6-16(4)8-12(2,3)7-14/h6-8,14H2,1-5H3
InChIKeyHNNSJMKXKMCXPM-UHFFFAOYSA-N
XLogP1.91
TPSA47.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.25
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N'-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-N',2,2-trimethylpropane-1,3-diamine?
The IUPAC name of N'-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-N',2,2-trimethylpropane-1,3-diamine (CID 79652154) is N'-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-N',2,2-trimethylpropane-1,3-diamine.
What is the SMILES notation for N'-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-N',2,2-trimethylpropane-1,3-diamine?
The canonical SMILES for N'-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-N',2,2-trimethylpropane-1,3-diamine is Cc1nn(C)c(CN(C)CC(C)(C)CN)c1Br.
What is the InChIKey of N'-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-N',2,2-trimethylpropane-1,3-diamine?
The InChIKey is HNNSJMKXKMCXPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23BrN4/c1-9-11(13)10(17(5)15-9)6-16(4)8-12(2,3)7-14/h6-8,14H2,1-5H3.
What are the key properties of N'-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-N',2,2-trimethylpropane-1,3-diamine?
N'-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-N',2,2-trimethylpropane-1,3-diamine has a molecular weight of 303.25 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-N',2,2-trimethylpropane-1,3-diamine is sourced from PubChem (CID 79652154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).