4-(4-formylpyrazol-1-yl)-2,2-dimethylpiperidine-1-carboxylic acid

C12H17N3O3 — CID 139536181

IUPAC4-(4-formylpyrazol-1-yl)-2,2-dimethylpiperidine-1-carboxylic acid
SMILESCC1(C)CC(n2cc(C=O)cn2)CCN1C(=O)O
InChIInChI=1S/C12H17N3O3/c1-12(2)5-10(3-4-14(12)11(17)18)15-7-9(8-16)6-13-15/h6-8,10H,3-5H2,1-2H3,(H,17,18)
InChIKeySILFWVALACSCMA-UHFFFAOYSA-N
MW251.29 g/mol
LogP1.79
Rot. Bonds2

About 4-(4-formylpyrazol-1-yl)-2,2-dimethylpiperidine-1-carboxylic acid

4-(4-formylpyrazol-1-yl)-2,2-dimethylpiperidine-1-carboxylic acid (PubChem CID 139536181) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is 4-(4-formylpyrazol-1-yl)-2,2-dimethylpiperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-(4-formylpyrazol-1-yl)-2,2-dimethylpiperidine-1-carboxylic acid
PubChem CID139536181
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name4-(4-formylpyrazol-1-yl)-2,2-dimethylpiperidine-1-carboxylic acid
SMILESCC1(C)CC(n2cc(C=O)cn2)CCN1C(=O)O
InChIInChI=1S/C12H17N3O3/c1-12(2)5-10(3-4-14(12)11(17)18)15-7-9(8-16)6-13-15/h6-8,10H,3-5H2,1-2H3,(H,17,18)
InChIKeySILFWVALACSCMA-UHFFFAOYSA-N
XLogP1.79
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 51.79
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 4-(4-formylpyrazol-1-yl)-2,2-dimethylpiperidine-1-carboxylic acid?
The IUPAC name of 4-(4-formylpyrazol-1-yl)-2,2-dimethylpiperidine-1-carboxylic acid (CID 139536181) is 4-(4-formylpyrazol-1-yl)-2,2-dimethylpiperidine-1-carboxylic acid.
What is the SMILES notation for 4-(4-formylpyrazol-1-yl)-2,2-dimethylpiperidine-1-carboxylic acid?
The canonical SMILES for 4-(4-formylpyrazol-1-yl)-2,2-dimethylpiperidine-1-carboxylic acid is CC1(C)CC(n2cc(C=O)cn2)CCN1C(=O)O.
What is the InChIKey of 4-(4-formylpyrazol-1-yl)-2,2-dimethylpiperidine-1-carboxylic acid?
The InChIKey is SILFWVALACSCMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-12(2)5-10(3-4-14(12)11(17)18)15-7-9(8-16)6-13-15/h6-8,10H,3-5H2,1-2H3,(H,17,18).
What are the key properties of 4-(4-formylpyrazol-1-yl)-2,2-dimethylpiperidine-1-carboxylic acid?
4-(4-formylpyrazol-1-yl)-2,2-dimethylpiperidine-1-carboxylic acid has a molecular weight of 251.29 g/mol, XLogP of 1.79, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-formylpyrazol-1-yl)-2,2-dimethylpiperidine-1-carboxylic acid is sourced from PubChem (CID 139536181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).