3-(4-formyl-3,5-dimethylpyrazol-1-yl)-2,2-dimethylpropanoic acid

C11H16N2O3 — CID 79619821

IUPAC3-(4-formyl-3,5-dimethylpyrazol-1-yl)-2,2-dimethylpropanoic acid
SMILESCc1nn(CC(C)(C)C(=O)O)c(C)c1C=O
InChIInChI=1S/C11H16N2O3/c1-7-9(5-14)8(2)13(12-7)6-11(3,4)10(15)16/h5H,6H2,1-4H3,(H,15,16)
InChIKeyKYWLIBOUBSLUEC-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.42
Rot. Bonds4

About 3-(4-formyl-3,5-dimethylpyrazol-1-yl)-2,2-dimethylpropanoic acid

3-(4-formyl-3,5-dimethylpyrazol-1-yl)-2,2-dimethylpropanoic acid (PubChem CID 79619821) has the molecular formula C11H16N2O3 and a molecular weight of 224.26 g/mol. Its IUPAC name is 3-(4-formyl-3,5-dimethylpyrazol-1-yl)-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-(4-formyl-3,5-dimethylpyrazol-1-yl)-2,2-dimethylpropanoic acid
PubChem CID79619821
Molecular FormulaC11H16N2O3
Molecular Weight224.26 g/mol
Exact Mass224.12
IUPAC Name3-(4-formyl-3,5-dimethylpyrazol-1-yl)-2,2-dimethylpropanoic acid
SMILESCc1nn(CC(C)(C)C(=O)O)c(C)c1C=O
InChIInChI=1S/C11H16N2O3/c1-7-9(5-14)8(2)13(12-7)6-11(3,4)10(15)16/h5H,6H2,1-4H3,(H,15,16)
InChIKeyKYWLIBOUBSLUEC-UHFFFAOYSA-N
XLogP1.42
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-formyl-3,5-dimethylpyrazol-1-yl)-2,2-dimethylpropanoic acid?
The IUPAC name of 3-(4-formyl-3,5-dimethylpyrazol-1-yl)-2,2-dimethylpropanoic acid (CID 79619821) is 3-(4-formyl-3,5-dimethylpyrazol-1-yl)-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-(4-formyl-3,5-dimethylpyrazol-1-yl)-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-(4-formyl-3,5-dimethylpyrazol-1-yl)-2,2-dimethylpropanoic acid is Cc1nn(CC(C)(C)C(=O)O)c(C)c1C=O.
What is the InChIKey of 3-(4-formyl-3,5-dimethylpyrazol-1-yl)-2,2-dimethylpropanoic acid?
The InChIKey is KYWLIBOUBSLUEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3/c1-7-9(5-14)8(2)13(12-7)6-11(3,4)10(15)16/h5H,6H2,1-4H3,(H,15,16).
What are the key properties of 3-(4-formyl-3,5-dimethylpyrazol-1-yl)-2,2-dimethylpropanoic acid?
3-(4-formyl-3,5-dimethylpyrazol-1-yl)-2,2-dimethylpropanoic acid has a molecular weight of 224.26 g/mol, XLogP of 1.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-formyl-3,5-dimethylpyrazol-1-yl)-2,2-dimethylpropanoic acid is sourced from PubChem (CID 79619821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).