1-(1-butan-2-ylpyrazol-3-yl)-3-methylbut-3-en-2-one

C12H18N2O — CID 103446393

IUPAC1-(1-butan-2-ylpyrazol-3-yl)-3-methylbut-3-en-2-one
SMILESC=C(C)C(=O)Cc1ccn(C(C)CC)n1
InChIInChI=1S/C12H18N2O/c1-5-10(4)14-7-6-11(13-14)8-12(15)9(2)3/h6-7,10H,2,5,8H2,1,3-4H3
InChIKeyYIBJNJVEXLLILR-UHFFFAOYSA-N
MW206.29 g/mol
LogP2.54
Rot. Bonds5

About 1-(1-butan-2-ylpyrazol-3-yl)-3-methylbut-3-en-2-one

1-(1-butan-2-ylpyrazol-3-yl)-3-methylbut-3-en-2-one (PubChem CID 103446393) has the molecular formula C12H18N2O and a molecular weight of 206.29 g/mol. Its IUPAC name is 1-(1-butan-2-ylpyrazol-3-yl)-3-methylbut-3-en-2-one.

Molecular Properties

Compound Name1-(1-butan-2-ylpyrazol-3-yl)-3-methylbut-3-en-2-one
PubChem CID103446393
Molecular FormulaC12H18N2O
Molecular Weight206.29 g/mol
Exact Mass206.14
IUPAC Name1-(1-butan-2-ylpyrazol-3-yl)-3-methylbut-3-en-2-one
SMILESC=C(C)C(=O)Cc1ccn(C(C)CC)n1
InChIInChI=1S/C12H18N2O/c1-5-10(4)14-7-6-11(13-14)8-12(15)9(2)3/h6-7,10H,2,5,8H2,1,3-4H3
InChIKeyYIBJNJVEXLLILR-UHFFFAOYSA-N
XLogP2.54
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.29
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(1-butan-2-ylpyrazol-3-yl)but-3-en-2-one
CID 103453597
1-(1-butan-2-ylpyrazol-3-yl)-3-(dimethylamino)propan-2-one
CID 79078118
1-(1-butan-2-ylpyrazol-3-yl)-3-methylhexan-2-one
CID 114975559
1-(1-butan-2-ylpyrazol-3-yl)-4-(methylamino)butan-2-one
CID 116561039
N-[(1-butan-2-ylpyrazol-3-yl)methyl]-2-methylprop-2-en-1-amine
CID 114616836
1-(1-butan-2-ylpyrazol-3-yl)-4-(propan-2-ylamino)butan-2-one
CID 116556354
1-(1-butan-2-ylpyrazol-3-yl)-3-(4-chlorophenyl)propan-2-one
CID 64783913
1-(4-aminophenyl)-3-(1-butan-2-ylpyrazol-3-yl)propan-2-one
CID 116549421
1-(1-butan-2-ylpyrazol-3-yl)-2-methylpentan-3-one
CID 64784588
5-(1-butan-2-ylpyrazol-3-yl)-4-methylpent-3-en-1-amine
CID 79592685
2-(1-butan-2-ylpyrazol-3-yl)-1-(2-chloro-6-fluorophenyl)ethanone
CID 114975584
1-(1-butan-2-ylpyrazol-3-yl)-5-methoxyhexan-2-one
CID 105105528

Frequently Asked Questions

What is the IUPAC name of 1-(1-butan-2-ylpyrazol-3-yl)-3-methylbut-3-en-2-one?
The IUPAC name of 1-(1-butan-2-ylpyrazol-3-yl)-3-methylbut-3-en-2-one (CID 103446393) is 1-(1-butan-2-ylpyrazol-3-yl)-3-methylbut-3-en-2-one.
What is the SMILES notation for 1-(1-butan-2-ylpyrazol-3-yl)-3-methylbut-3-en-2-one?
The canonical SMILES for 1-(1-butan-2-ylpyrazol-3-yl)-3-methylbut-3-en-2-one is C=C(C)C(=O)Cc1ccn(C(C)CC)n1.
What is the InChIKey of 1-(1-butan-2-ylpyrazol-3-yl)-3-methylbut-3-en-2-one?
The InChIKey is YIBJNJVEXLLILR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O/c1-5-10(4)14-7-6-11(13-14)8-12(15)9(2)3/h6-7,10H,2,5,8H2,1,3-4H3.
What are the key properties of 1-(1-butan-2-ylpyrazol-3-yl)-3-methylbut-3-en-2-one?
1-(1-butan-2-ylpyrazol-3-yl)-3-methylbut-3-en-2-one has a molecular weight of 206.29 g/mol, XLogP of 2.54, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-butan-2-ylpyrazol-3-yl)-3-methylbut-3-en-2-one is sourced from PubChem (CID 103446393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).