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

C14H24N4O2 — CID 157129826

IUPAC1-(3-amino-5-methyl-1H-pyrazol-4-yl)ethanone;(Z)-4-(dimethylamino)-3-methylpent-3-en-2-one
SMILESCC(=O)/C(C)=C(/C)N(C)C.CC(=O)c1c(N)n[nH]c1C
InChIInChI=1S/C8H15NO.C6H9N3O/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)/b7-6-;
InChIKeyAIXXJPYGHWPZAV-NAFXZHHSSA-N
MW280.37 g/mol
LogP1.93
Rot. Bonds3

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

1-(3-amino-5-methyl-1H-pyrazol-4-yl)ethanone;(Z)-4-(dimethylamino)-3-methylpent-3-en-2-one (PubChem CID 157129826) has the molecular formula C14H24N4O2 and a molecular weight of 280.37 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.

Molecular Properties

Compound Name1-(3-amino-5-methyl-1H-pyrazol-4-yl)ethanone;(Z)-4-(dimethylamino)-3-methylpent-3-en-2-one
PubChem CID157129826
Molecular FormulaC14H24N4O2
Molecular Weight280.37 g/mol
Exact Mass280.19
IUPAC Name1-(3-amino-5-methyl-1H-pyrazol-4-yl)ethanone;(Z)-4-(dimethylamino)-3-methylpent-3-en-2-one
SMILESCC(=O)/C(C)=C(/C)N(C)C.CC(=O)c1c(N)n[nH]c1C
InChIInChI=1S/C8H15NO.C6H9N3O/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)/b7-6-;
InChIKeyAIXXJPYGHWPZAV-NAFXZHHSSA-N
XLogP1.93
TPSA92.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 51.93
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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Related Compounds

1-(5-amino-3-methyl-1H-pyrazol-4-yl)ethanone
CID 12058299
1-(3,5-dimethyl-1H-pyrazol-4-yl)ethanone;ethane
CID 143815572
1-(3-amino-5-methyl-1H-pyrazol-4-yl)ethanone;(Z)-4-(dimethylamino)-3-methylpent-3-en-2-one;methane
CID 159055490
1-(3-amino-5-methyl-1H-pyrazol-4-yl)butan-1-one;propane
CID 177058245
3-Methyl-2,7-dihydropyrazolo[3,4-c]pyridazin-4-one
CID 13593362
5-Chloro-3-methyl-2,7-dihydropyrazolo[3,4-c]pyridazin-4-one
CID 13593377
5-amino-N,N,3-trimethyl-1H-pyrazole-4-carboxamide
CID 43159631
3-amino-N-ethyl-N-(2-ethylbutyl)-5-methyl-1H-pyrazole-4-carboxamide
CID 61438034
3-amino-N-[3-(dimethylamino)propyl]-N,5-dimethyl-1H-pyrazole-4-carboxamide
CID 63699818
3-amino-N,5-dimethyl-N-(2-methylbutan-2-yl)-1H-pyrazole-4-carboxamide
CID 63958401
1-(5-Amino-3-methyl-1H-pyrazol-4-yl)ethanone hydrochloride
CID 75531071
3-amino-N',N',5-trimethyl-1H-pyrazole-4-carbohydrazide
CID 83023624

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?
The IUPAC name of 1-(3-amino-5-methyl-1H-pyrazol-4-yl)ethanone;(Z)-4-(dimethylamino)-3-methylpent-3-en-2-one (CID 157129826) is 1-(3-amino-5-methyl-1H-pyrazol-4-yl)ethanone;(Z)-4-(dimethylamino)-3-methylpent-3-en-2-one.
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?
The canonical SMILES for 1-(3-amino-5-methyl-1H-pyrazol-4-yl)ethanone;(Z)-4-(dimethylamino)-3-methylpent-3-en-2-one is 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?
The InChIKey is AIXXJPYGHWPZAV-NAFXZHHSSA-N. The full InChI is InChI=1S/C8H15NO.C6H9N3O/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)/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?
1-(3-amino-5-methyl-1H-pyrazol-4-yl)ethanone;(Z)-4-(dimethylamino)-3-methylpent-3-en-2-one has a molecular weight of 280.37 g/mol, XLogP of 1.93, 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 is sourced from PubChem (CID 157129826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).