2-ethyl-1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)but-2-en-1-one

C13H20N2O2 — CID 103447455

IUPAC2-ethyl-1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)but-2-en-1-one
SMILESCC=C(CC)C(=O)c1c(OC)cnn1C(C)C
InChIInChI=1S/C13H20N2O2/c1-6-10(7-2)13(16)12-11(17-5)8-14-15(12)9(3)4/h6,8-9H,7H2,1-5H3
InChIKeyHBNJGLGEGNAVOV-UHFFFAOYSA-N
MW236.31 g/mol
LogP3.01
Rot. Bonds5

About 2-ethyl-1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)but-2-en-1-one

2-ethyl-1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)but-2-en-1-one (PubChem CID 103447455) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is 2-ethyl-1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)but-2-en-1-one.

Molecular Properties

Compound Name2-ethyl-1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)but-2-en-1-one
PubChem CID103447455
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Name2-ethyl-1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)but-2-en-1-one
SMILESCC=C(CC)C(=O)c1c(OC)cnn1C(C)C
InChIInChI=1S/C13H20N2O2/c1-6-10(7-2)13(16)12-11(17-5)8-14-15(12)9(3)4/h6,8-9H,7H2,1-5H3
InChIKeyHBNJGLGEGNAVOV-UHFFFAOYSA-N
XLogP3.01
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,2-diethoxy-1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)ethanone
CID 114641410
2-(diethylamino)-1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)-2-methylpropan-1-one
CID 114641077
2-ethoxy-2-ethyl-1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)butan-1-one
CID 114642687
3,3,3-trifluoro-1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)-2-(trifluoromethyl)propan-1-one
CID 103311596
2,2,3,3-tetrafluoro-1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)propan-1-one
CID 114032582
5-amino-1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)-4-methylpentan-1-one
CID 114671003
2-(2-bromophenyl)sulfanyl-1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)ethanone
CID 114641023
2-(4-fluorophenyl)-1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)ethanone
CID 114639086
cycloheptyl-(4-methoxy-1-propan-2-ylpyrazol-5-yl)methanone
CID 114640723
2-cyclopropyl-2-hydroxy-1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)ethanone
CID 103455882
3-cyclopentyl-1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)propan-1-one
CID 115810604
2-(2,6-dichlorophenyl)-1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)ethanone
CID 114639636

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)but-2-en-1-one?
The IUPAC name of 2-ethyl-1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)but-2-en-1-one (CID 103447455) is 2-ethyl-1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)but-2-en-1-one.
What is the SMILES notation for 2-ethyl-1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)but-2-en-1-one?
The canonical SMILES for 2-ethyl-1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)but-2-en-1-one is CC=C(CC)C(=O)c1c(OC)cnn1C(C)C.
What is the InChIKey of 2-ethyl-1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)but-2-en-1-one?
The InChIKey is HBNJGLGEGNAVOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-6-10(7-2)13(16)12-11(17-5)8-14-15(12)9(3)4/h6,8-9H,7H2,1-5H3.
What are the key properties of 2-ethyl-1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)but-2-en-1-one?
2-ethyl-1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)but-2-en-1-one has a molecular weight of 236.31 g/mol, XLogP of 3.01, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)but-2-en-1-one is sourced from PubChem (CID 103447455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).