4-[(1-propan-2-ylpyrazol-3-yl)methyl]oxane-4-carboxylic acid

C13H20N2O3 — CID 64773303

IUPAC4-[(1-propan-2-ylpyrazol-3-yl)methyl]oxane-4-carboxylic acid
SMILESCC(C)n1ccc(CC2(C(=O)O)CCOCC2)n1
InChIInChI=1S/C13H20N2O3/c1-10(2)15-6-3-11(14-15)9-13(12(16)17)4-7-18-8-5-13/h3,6,10H,4-5,7-9H2,1-2H3,(H,16,17)
InChIKeyYZZIABGMVKQSHS-UHFFFAOYSA-N
MW252.31 g/mol
LogP1.89
Rot. Bonds4

About 4-[(1-propan-2-ylpyrazol-3-yl)methyl]oxane-4-carboxylic acid

4-[(1-propan-2-ylpyrazol-3-yl)methyl]oxane-4-carboxylic acid (PubChem CID 64773303) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is 4-[(1-propan-2-ylpyrazol-3-yl)methyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[(1-propan-2-ylpyrazol-3-yl)methyl]oxane-4-carboxylic acid
PubChem CID64773303
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name4-[(1-propan-2-ylpyrazol-3-yl)methyl]oxane-4-carboxylic acid
SMILESCC(C)n1ccc(CC2(C(=O)O)CCOCC2)n1
InChIInChI=1S/C13H20N2O3/c1-10(2)15-6-3-11(14-15)9-13(12(16)17)4-7-18-8-5-13/h3,6,10H,4-5,7-9H2,1-2H3,(H,16,17)
InChIKeyYZZIABGMVKQSHS-UHFFFAOYSA-N
XLogP1.89
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(1-propan-2-ylpyrazol-3-yl)methyl]oxan-4-ol
CID 64772234
2-methyl-3-[(1-propan-2-ylpyrazol-3-yl)methyl]oxolane-3-carboxylic acid
CID 114533828
[3-[(1-propan-2-ylpyrazol-3-yl)methyl]oxan-3-yl]methanol
CID 66060084
3-[(1-propan-2-ylpyrazol-3-yl)methyl]oxolan-3-amine
CID 65020049
4-[[(1-propan-2-ylpyrazol-3-yl)methylamino]methyl]oxan-4-ol
CID 81131226
4-methyl-1-[(1-pentan-3-ylpyrazol-3-yl)methyl]cyclohexane-1-carboxylic acid
CID 65395111
N-[[3-[(1-propan-2-ylpyrazol-3-yl)methyl]oxolan-3-yl]methyl]propan-2-amine
CID 64771405
1-[1-[(1-propan-2-ylpyrazol-3-yl)methyl]cyclopropyl]ethanol
CID 106798253
1-[(1-methylpyrazol-3-yl)methyl]cyclooctane-1-carboxylic acid
CID 82872075
3-ethyl-1-[(1-propan-2-ylpyrazol-3-yl)methyl]piperidine-3-carboxylic acid
CID 64773302
1-[(1-propan-2-ylpyrazol-3-yl)methyl]cyclohexane-1-carbonitrile
CID 65377213
4-methyl-1-[(1-methylpyrazol-3-yl)methyl]cyclohexane-1-carboxylic acid
CID 82870688

Frequently Asked Questions

What is the IUPAC name of 4-[(1-propan-2-ylpyrazol-3-yl)methyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[(1-propan-2-ylpyrazol-3-yl)methyl]oxane-4-carboxylic acid (CID 64773303) is 4-[(1-propan-2-ylpyrazol-3-yl)methyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[(1-propan-2-ylpyrazol-3-yl)methyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[(1-propan-2-ylpyrazol-3-yl)methyl]oxane-4-carboxylic acid is CC(C)n1ccc(CC2(C(=O)O)CCOCC2)n1.
What is the InChIKey of 4-[(1-propan-2-ylpyrazol-3-yl)methyl]oxane-4-carboxylic acid?
The InChIKey is YZZIABGMVKQSHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-10(2)15-6-3-11(14-15)9-13(12(16)17)4-7-18-8-5-13/h3,6,10H,4-5,7-9H2,1-2H3,(H,16,17).
What are the key properties of 4-[(1-propan-2-ylpyrazol-3-yl)methyl]oxane-4-carboxylic acid?
4-[(1-propan-2-ylpyrazol-3-yl)methyl]oxane-4-carboxylic acid has a molecular weight of 252.31 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-propan-2-ylpyrazol-3-yl)methyl]oxane-4-carboxylic acid is sourced from PubChem (CID 64773303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).