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

C11H16N2O — CID 103453597

IUPAC1-(1-butan-2-ylpyrazol-3-yl)but-3-en-2-one
SMILESC=CC(=O)Cc1ccn(C(C)CC)n1
InChIInChI=1S/C11H16N2O/c1-4-9(3)13-7-6-10(12-13)8-11(14)5-2/h5-7,9H,2,4,8H2,1,3H3
InChIKeyIWCMJUSQTZBOQB-UHFFFAOYSA-N
MW192.26 g/mol
LogP2.15
Rot. Bonds5

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

1-(1-butan-2-ylpyrazol-3-yl)but-3-en-2-one (PubChem CID 103453597) has the molecular formula C11H16N2O and a molecular weight of 192.26 g/mol. Its IUPAC name is 1-(1-butan-2-ylpyrazol-3-yl)but-3-en-2-one.

Molecular Properties

Compound Name1-(1-butan-2-ylpyrazol-3-yl)but-3-en-2-one
PubChem CID103453597
Molecular FormulaC11H16N2O
Molecular Weight192.26 g/mol
Exact Mass192.13
IUPAC Name1-(1-butan-2-ylpyrazol-3-yl)but-3-en-2-one
SMILESC=CC(=O)Cc1ccn(C(C)CC)n1
InChIInChI=1S/C11H16N2O/c1-4-9(3)13-7-6-10(12-13)8-11(14)5-2/h5-7,9H,2,4,8H2,1,3H3
InChIKeyIWCMJUSQTZBOQB-UHFFFAOYSA-N
XLogP2.15
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 52.15
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)-3-methylbut-3-en-2-one
CID 103446393
1-(1-butan-2-ylpyrazol-3-yl)-3-methylhexan-2-one
CID 114975559
1-(1-butan-2-ylpyrazol-3-yl)-3-(dimethylamino)propan-2-one
CID 79078118
(E)-4-(4-aminophenyl)-1-(1-butan-2-ylpyrazol-3-yl)but-3-en-2-one
CID 116605642
1-(1-butan-2-ylpyrazol-3-yl)-4-(methylamino)butan-2-one
CID 116561039
1-(4-aminophenyl)-3-(1-butan-2-ylpyrazol-3-yl)propan-2-one
CID 116549421
1-(1-butan-2-ylpyrazol-3-yl)-3-(4-chlorophenyl)propan-2-one
CID 64783913
1-(1-butan-2-ylpyrazol-3-yl)-4-(propan-2-ylamino)butan-2-one
CID 116556354
1-(1-butan-2-ylpyrazol-3-yl)-2-methylpentan-3-one
CID 64784588
2-(1-butan-2-ylpyrazol-3-yl)-1-(cyclohepten-1-yl)ethanone
CID 103450477
1-[1-(aminomethyl)cyclopropyl]-2-(1-butan-2-ylpyrazol-3-yl)ethanone
CID 116601130
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)but-3-en-2-one?
The IUPAC name of 1-(1-butan-2-ylpyrazol-3-yl)but-3-en-2-one (CID 103453597) is 1-(1-butan-2-ylpyrazol-3-yl)but-3-en-2-one.
What is the SMILES notation for 1-(1-butan-2-ylpyrazol-3-yl)but-3-en-2-one?
The canonical SMILES for 1-(1-butan-2-ylpyrazol-3-yl)but-3-en-2-one is C=CC(=O)Cc1ccn(C(C)CC)n1.
What is the InChIKey of 1-(1-butan-2-ylpyrazol-3-yl)but-3-en-2-one?
The InChIKey is IWCMJUSQTZBOQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O/c1-4-9(3)13-7-6-10(12-13)8-11(14)5-2/h5-7,9H,2,4,8H2,1,3H3.
What are the key properties of 1-(1-butan-2-ylpyrazol-3-yl)but-3-en-2-one?
1-(1-butan-2-ylpyrazol-3-yl)but-3-en-2-one has a molecular weight of 192.26 g/mol, XLogP of 2.15, 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)but-3-en-2-one is sourced from PubChem (CID 103453597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).