4-ethoxy-1-(1-propan-2-ylpyrazol-3-yl)butan-2-one

C12H20N2O2 — CID 105105618

IUPAC4-ethoxy-1-(1-propan-2-ylpyrazol-3-yl)butan-2-one
SMILESCCOCCC(=O)Cc1ccn(C(C)C)n1
InChIInChI=1S/C12H20N2O2/c1-4-16-8-6-12(15)9-11-5-7-14(13-11)10(2)3/h5,7,10H,4,6,8-9H2,1-3H3
InChIKeyRJTOJFLMGSUZQM-UHFFFAOYSA-N
MW224.30 g/mol
LogP2.00
Rot. Bonds7

About 4-ethoxy-1-(1-propan-2-ylpyrazol-3-yl)butan-2-one

4-ethoxy-1-(1-propan-2-ylpyrazol-3-yl)butan-2-one (PubChem CID 105105618) has the molecular formula C12H20N2O2 and a molecular weight of 224.30 g/mol. Its IUPAC name is 4-ethoxy-1-(1-propan-2-ylpyrazol-3-yl)butan-2-one.

Molecular Properties

Compound Name4-ethoxy-1-(1-propan-2-ylpyrazol-3-yl)butan-2-one
PubChem CID105105618
Molecular FormulaC12H20N2O2
Molecular Weight224.30 g/mol
Exact Mass224.15
IUPAC Name4-ethoxy-1-(1-propan-2-ylpyrazol-3-yl)butan-2-one
SMILESCCOCCC(=O)Cc1ccn(C(C)C)n1
InChIInChI=1S/C12H20N2O2/c1-4-16-8-6-12(15)9-11-5-7-14(13-11)10(2)3/h5,7,10H,4,6,8-9H2,1-3H3
InChIKeyRJTOJFLMGSUZQM-UHFFFAOYSA-N
XLogP2.00
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-methyl-1-(1-propan-2-ylpyrazol-3-yl)hexan-2-one
CID 64771535
1-(1-propan-2-ylpyrazol-3-yl)undecan-2-one
CID 114975653
6-amino-1-(1-propan-2-ylpyrazol-3-yl)heptan-2-one
CID 116610103
1-amino-3-(1-propan-2-ylpyrazol-3-yl)propan-2-one
CID 116548395
4-methoxy-1-(1-pentan-3-ylpyrazol-3-yl)butan-2-one
CID 64783167
1-(1,3-dioxolan-2-yl)-3-(1-propan-2-ylpyrazol-3-yl)propan-2-one
CID 103543712
4-ethoxy-1-(1-propan-2-ylpyrazol-3-yl)butan-2-amine
CID 105154955
3-ethyl-3-hydroxy-1-(1-propan-2-ylpyrazol-3-yl)pentan-2-one
CID 103447034
1-(3,4-dimethylphenyl)-3-(1-propan-2-ylpyrazol-3-yl)propan-2-one
CID 64773333
1-(1-butan-2-ylpyrazol-3-yl)-5-methoxyhexan-2-one
CID 105105528
2-methyl-4-(1-propan-2-ylpyrazol-3-yl)butanoic acid
CID 81009367
1-(1-butan-2-ylpyrazol-3-yl)-4-(methylamino)butan-2-one
CID 116561039

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-1-(1-propan-2-ylpyrazol-3-yl)butan-2-one?
The IUPAC name of 4-ethoxy-1-(1-propan-2-ylpyrazol-3-yl)butan-2-one (CID 105105618) is 4-ethoxy-1-(1-propan-2-ylpyrazol-3-yl)butan-2-one.
What is the SMILES notation for 4-ethoxy-1-(1-propan-2-ylpyrazol-3-yl)butan-2-one?
The canonical SMILES for 4-ethoxy-1-(1-propan-2-ylpyrazol-3-yl)butan-2-one is CCOCCC(=O)Cc1ccn(C(C)C)n1.
What is the InChIKey of 4-ethoxy-1-(1-propan-2-ylpyrazol-3-yl)butan-2-one?
The InChIKey is RJTOJFLMGSUZQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2/c1-4-16-8-6-12(15)9-11-5-7-14(13-11)10(2)3/h5,7,10H,4,6,8-9H2,1-3H3.
What are the key properties of 4-ethoxy-1-(1-propan-2-ylpyrazol-3-yl)butan-2-one?
4-ethoxy-1-(1-propan-2-ylpyrazol-3-yl)butan-2-one has a molecular weight of 224.30 g/mol, XLogP of 2.00, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-1-(1-propan-2-ylpyrazol-3-yl)butan-2-one is sourced from PubChem (CID 105105618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).