3-[(1-butan-2-ylpyrazol-3-yl)methyl]-4-oxooxane-3-carboxylic acid

C14H20N2O4 — CID 106469906

IUPAC3-[(1-butan-2-ylpyrazol-3-yl)methyl]-4-oxooxane-3-carboxylic acid
SMILESCCC(C)n1ccc(CC2(C(=O)O)COCCC2=O)n1
InChIInChI=1S/C14H20N2O4/c1-3-10(2)16-6-4-11(15-16)8-14(13(18)19)9-20-7-5-12(14)17/h4,6,10H,3,5,7-9H2,1-2H3,(H,18,19)
InChIKeyUWSSPEDCFOXRTI-UHFFFAOYSA-N
MW280.32 g/mol
LogP1.46
Rot. Bonds5

About 3-[(1-butan-2-ylpyrazol-3-yl)methyl]-4-oxooxane-3-carboxylic acid

3-[(1-butan-2-ylpyrazol-3-yl)methyl]-4-oxooxane-3-carboxylic acid (PubChem CID 106469906) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is 3-[(1-butan-2-ylpyrazol-3-yl)methyl]-4-oxooxane-3-carboxylic acid.

Molecular Properties

Compound Name3-[(1-butan-2-ylpyrazol-3-yl)methyl]-4-oxooxane-3-carboxylic acid
PubChem CID106469906
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Name3-[(1-butan-2-ylpyrazol-3-yl)methyl]-4-oxooxane-3-carboxylic acid
SMILESCCC(C)n1ccc(CC2(C(=O)O)COCCC2=O)n1
InChIInChI=1S/C14H20N2O4/c1-3-10(2)16-6-4-11(15-16)8-14(13(18)19)9-20-7-5-12(14)17/h4,6,10H,3,5,7-9H2,1-2H3,(H,18,19)
InChIKeyUWSSPEDCFOXRTI-UHFFFAOYSA-N
XLogP1.46
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-[(5-chloropyrazin-2-yl)methyl]-4-oxooxane-3-carboxylic acid
CID 106469992
3-[(2,6-dimethylphenyl)methyl]-4-oxooxane-3-carboxylic acid
CID 106470131
3-[(1-ethylpyrazol-4-yl)methyl]-4-oxooxane-3-carboxylic acid
CID 106470065
3-[(1-butan-2-ylpyrazol-3-yl)methyl]oxane-3-carbonitrile
CID 65395016
3-[(4-tert-butylphenyl)methyl]-4-oxooxane-3-carboxylic acid
CID 106469999
3-[(2,6-dichlorophenyl)methyl]-4-oxooxane-3-carboxylic acid
CID 106469877
3-[(5-chlorothiophen-2-yl)methyl]-4-oxooxane-3-carboxylic acid
CID 106469997
3-[(3,4-dimethoxy-2-pyridinyl)methyl]-4-oxooxane-3-carboxylic acid
CID 106470008
4-[(1-propan-2-ylpyrazol-3-yl)methyl]oxane-4-carboxylic acid
CID 64773303
3-[(2-chloro-4-methylphenyl)methyl]-4-oxooxane-3-carboxylic acid
CID 106865490
1-[(1-butan-2-ylpyrazol-3-yl)methylamino]cyclobutane-1-carboxylic acid
CID 81167888
1-[(1-butan-2-ylpyrazol-3-yl)methyl]-4-methylpiperidine-4-carboxylic acid
CID 64785002

Frequently Asked Questions

What is the IUPAC name of 3-[(1-butan-2-ylpyrazol-3-yl)methyl]-4-oxooxane-3-carboxylic acid?
The IUPAC name of 3-[(1-butan-2-ylpyrazol-3-yl)methyl]-4-oxooxane-3-carboxylic acid (CID 106469906) is 3-[(1-butan-2-ylpyrazol-3-yl)methyl]-4-oxooxane-3-carboxylic acid.
What is the SMILES notation for 3-[(1-butan-2-ylpyrazol-3-yl)methyl]-4-oxooxane-3-carboxylic acid?
The canonical SMILES for 3-[(1-butan-2-ylpyrazol-3-yl)methyl]-4-oxooxane-3-carboxylic acid is CCC(C)n1ccc(CC2(C(=O)O)COCCC2=O)n1.
What is the InChIKey of 3-[(1-butan-2-ylpyrazol-3-yl)methyl]-4-oxooxane-3-carboxylic acid?
The InChIKey is UWSSPEDCFOXRTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-3-10(2)16-6-4-11(15-16)8-14(13(18)19)9-20-7-5-12(14)17/h4,6,10H,3,5,7-9H2,1-2H3,(H,18,19).
What are the key properties of 3-[(1-butan-2-ylpyrazol-3-yl)methyl]-4-oxooxane-3-carboxylic acid?
3-[(1-butan-2-ylpyrazol-3-yl)methyl]-4-oxooxane-3-carboxylic acid has a molecular weight of 280.32 g/mol, XLogP of 1.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-butan-2-ylpyrazol-3-yl)methyl]-4-oxooxane-3-carboxylic acid is sourced from PubChem (CID 106469906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).