1-(3-amino-5-methyl-1H-pyrazol-4-yl)ethanone;(Z)-4-(dimethylamino)-3-methylpent-3-en-2-one;methane

C15H28N4O2 — CID 159055490

IUPAC1-(3-amino-5-methyl-1H-pyrazol-4-yl)ethanone;(Z)-4-(dimethylamino)-3-methylpent-3-en-2-one;methane
SMILESC.CC(=O)/C(C)=C(/C)N(C)C.CC(=O)c1c(N)n[nH]c1C
InChIInChI=1S/C8H15NO.C6H9N3O.CH4/c1-6(8(3)10)7(2)9(4)5;1-3-5(4(2)10)6(7)9-8-3;/h1-5H3;1-2H3,(H3,7,8,9);1H4/b7-6-;;
InChIKeyJXUNIVHEHOJPAV-AQTVDGORSA-N
MW296.42 g/mol
LogP2.57
Rot. Bonds3

About 1-(3-amino-5-methyl-1H-pyrazol-4-yl)ethanone;(Z)-4-(dimethylamino)-3-methylpent-3-en-2-one;methane

1-(3-amino-5-methyl-1H-pyrazol-4-yl)ethanone;(Z)-4-(dimethylamino)-3-methylpent-3-en-2-one;methane (PubChem CID 159055490) has the molecular formula C15H28N4O2 and a molecular weight of 296.42 g/mol. Its IUPAC name is 1-(3-amino-5-methyl-1H-pyrazol-4-yl)ethanone;(Z)-4-(dimethylamino)-3-methylpent-3-en-2-one;methane.

Molecular Properties

Compound Name1-(3-amino-5-methyl-1H-pyrazol-4-yl)ethanone;(Z)-4-(dimethylamino)-3-methylpent-3-en-2-one;methane
PubChem CID159055490
Molecular FormulaC15H28N4O2
Molecular Weight296.42 g/mol
Exact Mass296.22
IUPAC Name1-(3-amino-5-methyl-1H-pyrazol-4-yl)ethanone;(Z)-4-(dimethylamino)-3-methylpent-3-en-2-one;methane
SMILESC.CC(=O)/C(C)=C(/C)N(C)C.CC(=O)c1c(N)n[nH]c1C
InChIInChI=1S/C8H15NO.C6H9N3O.CH4/c1-6(8(3)10)7(2)9(4)5;1-3-5(4(2)10)6(7)9-8-3;/h1-5H3;1-2H3,(H3,7,8,9);1H4/b7-6-;;
InChIKeyJXUNIVHEHOJPAV-AQTVDGORSA-N
XLogP2.57
TPSA92.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.42
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-5-methyl-1H-pyrazol-4-yl)ethanone;(Z)-4-(dimethylamino)-3-methylpent-3-en-2-one;methane?
The IUPAC name of 1-(3-amino-5-methyl-1H-pyrazol-4-yl)ethanone;(Z)-4-(dimethylamino)-3-methylpent-3-en-2-one;methane (CID 159055490) is 1-(3-amino-5-methyl-1H-pyrazol-4-yl)ethanone;(Z)-4-(dimethylamino)-3-methylpent-3-en-2-one;methane.
What is the SMILES notation for 1-(3-amino-5-methyl-1H-pyrazol-4-yl)ethanone;(Z)-4-(dimethylamino)-3-methylpent-3-en-2-one;methane?
The canonical SMILES for 1-(3-amino-5-methyl-1H-pyrazol-4-yl)ethanone;(Z)-4-(dimethylamino)-3-methylpent-3-en-2-one;methane is C.CC(=O)/C(C)=C(/C)N(C)C.CC(=O)c1c(N)n[nH]c1C.
What is the InChIKey of 1-(3-amino-5-methyl-1H-pyrazol-4-yl)ethanone;(Z)-4-(dimethylamino)-3-methylpent-3-en-2-one;methane?
The InChIKey is JXUNIVHEHOJPAV-AQTVDGORSA-N. The full InChI is InChI=1S/C8H15NO.C6H9N3O.CH4/c1-6(8(3)10)7(2)9(4)5;1-3-5(4(2)10)6(7)9-8-3;/h1-5H3;1-2H3,(H3,7,8,9);1H4/b7-6-;;.
What are the key properties of 1-(3-amino-5-methyl-1H-pyrazol-4-yl)ethanone;(Z)-4-(dimethylamino)-3-methylpent-3-en-2-one;methane?
1-(3-amino-5-methyl-1H-pyrazol-4-yl)ethanone;(Z)-4-(dimethylamino)-3-methylpent-3-en-2-one;methane has a molecular weight of 296.42 g/mol, XLogP of 2.57, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-5-methyl-1H-pyrazol-4-yl)ethanone;(Z)-4-(dimethylamino)-3-methylpent-3-en-2-one;methane is sourced from PubChem (CID 159055490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).