4-(4-chloro-3,5-dimethylpyrazol-1-yl)-5,5-dimethylhexan-3-amine

C13H24ClN3 — CID 62129670

IUPAC4-(4-chloro-3,5-dimethylpyrazol-1-yl)-5,5-dimethylhexan-3-amine
SMILESCCC(N)C(n1nc(C)c(Cl)c1C)C(C)(C)C
InChIInChI=1S/C13H24ClN3/c1-7-10(15)12(13(4,5)6)17-9(3)11(14)8(2)16-17/h10,12H,7,15H2,1-6H3
InChIKeyQGGNBIRAIUFMKI-UHFFFAOYSA-N
MW257.81 g/mol
LogP3.48
Rot. Bonds3

About 4-(4-chloro-3,5-dimethylpyrazol-1-yl)-5,5-dimethylhexan-3-amine

4-(4-chloro-3,5-dimethylpyrazol-1-yl)-5,5-dimethylhexan-3-amine (PubChem CID 62129670) has the molecular formula C13H24ClN3 and a molecular weight of 257.81 g/mol. Its IUPAC name is 4-(4-chloro-3,5-dimethylpyrazol-1-yl)-5,5-dimethylhexan-3-amine.

Molecular Properties

Compound Name4-(4-chloro-3,5-dimethylpyrazol-1-yl)-5,5-dimethylhexan-3-amine
PubChem CID62129670
Molecular FormulaC13H24ClN3
Molecular Weight257.81 g/mol
Exact Mass257.17
IUPAC Name4-(4-chloro-3,5-dimethylpyrazol-1-yl)-5,5-dimethylhexan-3-amine
SMILESCCC(N)C(n1nc(C)c(Cl)c1C)C(C)(C)C
InChIInChI=1S/C13H24ClN3/c1-7-10(15)12(13(4,5)6)17-9(3)11(14)8(2)16-17/h10,12H,7,15H2,1-6H3
InChIKeyQGGNBIRAIUFMKI-UHFFFAOYSA-N
XLogP3.48
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.81
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-3,5-dimethylpyrazol-1-yl)-5,5-dimethylhexan-3-amine?
The IUPAC name of 4-(4-chloro-3,5-dimethylpyrazol-1-yl)-5,5-dimethylhexan-3-amine (CID 62129670) is 4-(4-chloro-3,5-dimethylpyrazol-1-yl)-5,5-dimethylhexan-3-amine.
What is the SMILES notation for 4-(4-chloro-3,5-dimethylpyrazol-1-yl)-5,5-dimethylhexan-3-amine?
The canonical SMILES for 4-(4-chloro-3,5-dimethylpyrazol-1-yl)-5,5-dimethylhexan-3-amine is CCC(N)C(n1nc(C)c(Cl)c1C)C(C)(C)C.
What is the InChIKey of 4-(4-chloro-3,5-dimethylpyrazol-1-yl)-5,5-dimethylhexan-3-amine?
The InChIKey is QGGNBIRAIUFMKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24ClN3/c1-7-10(15)12(13(4,5)6)17-9(3)11(14)8(2)16-17/h10,12H,7,15H2,1-6H3.
What are the key properties of 4-(4-chloro-3,5-dimethylpyrazol-1-yl)-5,5-dimethylhexan-3-amine?
4-(4-chloro-3,5-dimethylpyrazol-1-yl)-5,5-dimethylhexan-3-amine has a molecular weight of 257.81 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-3,5-dimethylpyrazol-1-yl)-5,5-dimethylhexan-3-amine is sourced from PubChem (CID 62129670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).