4-(2-aminoethyl)-1-(1,4-dimethylpyrazol-5-yl)-5,5-dimethylhexan-1-one

C15H27N3O — CID 112742456

IUPAC4-(2-aminoethyl)-1-(1,4-dimethylpyrazol-5-yl)-5,5-dimethylhexan-1-one
SMILESCc1cnn(C)c1C(=O)CCC(CCN)C(C)(C)C
InChIInChI=1S/C15H27N3O/c1-11-10-17-18(5)14(11)13(19)7-6-12(8-9-16)15(2,3)4/h10,12H,6-9,16H2,1-5H3
InChIKeyHULZWWVVGVUMOD-UHFFFAOYSA-N
MW265.40 g/mol
LogP2.70
Rot. Bonds6

About 4-(2-aminoethyl)-1-(1,4-dimethylpyrazol-5-yl)-5,5-dimethylhexan-1-one

4-(2-aminoethyl)-1-(1,4-dimethylpyrazol-5-yl)-5,5-dimethylhexan-1-one (PubChem CID 112742456) has the molecular formula C15H27N3O and a molecular weight of 265.40 g/mol. Its IUPAC name is 4-(2-aminoethyl)-1-(1,4-dimethylpyrazol-5-yl)-5,5-dimethylhexan-1-one.

Molecular Properties

Compound Name4-(2-aminoethyl)-1-(1,4-dimethylpyrazol-5-yl)-5,5-dimethylhexan-1-one
PubChem CID112742456
Molecular FormulaC15H27N3O
Molecular Weight265.40 g/mol
Exact Mass265.22
IUPAC Name4-(2-aminoethyl)-1-(1,4-dimethylpyrazol-5-yl)-5,5-dimethylhexan-1-one
SMILESCc1cnn(C)c1C(=O)CCC(CCN)C(C)(C)C
InChIInChI=1S/C15H27N3O/c1-11-10-17-18(5)14(11)13(19)7-6-12(8-9-16)15(2,3)4/h10,12H,6-9,16H2,1-5H3
InChIKeyHULZWWVVGVUMOD-UHFFFAOYSA-N
XLogP2.70
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.40
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2-aminoethyl)-1-(1,4-dimethylpyrazol-5-yl)-5,5-dimethylhexan-1-one?
The IUPAC name of 4-(2-aminoethyl)-1-(1,4-dimethylpyrazol-5-yl)-5,5-dimethylhexan-1-one (CID 112742456) is 4-(2-aminoethyl)-1-(1,4-dimethylpyrazol-5-yl)-5,5-dimethylhexan-1-one.
What is the SMILES notation for 4-(2-aminoethyl)-1-(1,4-dimethylpyrazol-5-yl)-5,5-dimethylhexan-1-one?
The canonical SMILES for 4-(2-aminoethyl)-1-(1,4-dimethylpyrazol-5-yl)-5,5-dimethylhexan-1-one is Cc1cnn(C)c1C(=O)CCC(CCN)C(C)(C)C.
What is the InChIKey of 4-(2-aminoethyl)-1-(1,4-dimethylpyrazol-5-yl)-5,5-dimethylhexan-1-one?
The InChIKey is HULZWWVVGVUMOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O/c1-11-10-17-18(5)14(11)13(19)7-6-12(8-9-16)15(2,3)4/h10,12H,6-9,16H2,1-5H3.
What are the key properties of 4-(2-aminoethyl)-1-(1,4-dimethylpyrazol-5-yl)-5,5-dimethylhexan-1-one?
4-(2-aminoethyl)-1-(1,4-dimethylpyrazol-5-yl)-5,5-dimethylhexan-1-one has a molecular weight of 265.40 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminoethyl)-1-(1,4-dimethylpyrazol-5-yl)-5,5-dimethylhexan-1-one is sourced from PubChem (CID 112742456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).