(4S)-3,3-difluoro-4-(4-formylpyrazol-1-yl)piperidine-1-carboxylic acid

C10H11F2N3O3 — CID 139535640

IUPAC(4S)-3,3-difluoro-4-(4-formylpyrazol-1-yl)piperidine-1-carboxylic acid
SMILESO=Cc1cnn([C@H]2CCN(C(=O)O)CC2(F)F)c1
InChIInChI=1S/C10H11F2N3O3/c11-10(12)6-14(9(17)18)2-1-8(10)15-4-7(5-16)3-13-15/h3-5,8H,1-2,6H2,(H,17,18)/t8-/m0/s1
InChIKeyUIWLGUMEVUBRTQ-QMMMGPOBSA-N
MW259.21 g/mol
LogP1.26
Rot. Bonds2

About (4S)-3,3-difluoro-4-(4-formylpyrazol-1-yl)piperidine-1-carboxylic acid

(4S)-3,3-difluoro-4-(4-formylpyrazol-1-yl)piperidine-1-carboxylic acid (PubChem CID 139535640) has the molecular formula C10H11F2N3O3 and a molecular weight of 259.21 g/mol. Its IUPAC name is (4S)-3,3-difluoro-4-(4-formylpyrazol-1-yl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(4S)-3,3-difluoro-4-(4-formylpyrazol-1-yl)piperidine-1-carboxylic acid
PubChem CID139535640
Molecular FormulaC10H11F2N3O3
Molecular Weight259.21 g/mol
Exact Mass259.08
IUPAC Name(4S)-3,3-difluoro-4-(4-formylpyrazol-1-yl)piperidine-1-carboxylic acid
SMILESO=Cc1cnn([C@H]2CCN(C(=O)O)CC2(F)F)c1
InChIInChI=1S/C10H11F2N3O3/c11-10(12)6-14(9(17)18)2-1-8(10)15-4-7(5-16)3-13-15/h3-5,8H,1-2,6H2,(H,17,18)/t8-/m0/s1
InChIKeyUIWLGUMEVUBRTQ-QMMMGPOBSA-N
XLogP1.26
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.21
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4S)-3,3-difluoro-4-(4-formylpyrazol-1-yl)piperidine-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4S)-3,3-difluoro-4-(4-formylpyrazol-1-yl)piperidine-1-carboxylic acid?
The IUPAC name of (4S)-3,3-difluoro-4-(4-formylpyrazol-1-yl)piperidine-1-carboxylic acid (CID 139535640) is (4S)-3,3-difluoro-4-(4-formylpyrazol-1-yl)piperidine-1-carboxylic acid.
What is the SMILES notation for (4S)-3,3-difluoro-4-(4-formylpyrazol-1-yl)piperidine-1-carboxylic acid?
The canonical SMILES for (4S)-3,3-difluoro-4-(4-formylpyrazol-1-yl)piperidine-1-carboxylic acid is O=Cc1cnn([C@H]2CCN(C(=O)O)CC2(F)F)c1.
What is the InChIKey of (4S)-3,3-difluoro-4-(4-formylpyrazol-1-yl)piperidine-1-carboxylic acid?
The InChIKey is UIWLGUMEVUBRTQ-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H11F2N3O3/c11-10(12)6-14(9(17)18)2-1-8(10)15-4-7(5-16)3-13-15/h3-5,8H,1-2,6H2,(H,17,18)/t8-/m0/s1.
What are the key properties of (4S)-3,3-difluoro-4-(4-formylpyrazol-1-yl)piperidine-1-carboxylic acid?
(4S)-3,3-difluoro-4-(4-formylpyrazol-1-yl)piperidine-1-carboxylic acid has a molecular weight of 259.21 g/mol, XLogP of 1.26, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3,3-difluoro-4-(4-formylpyrazol-1-yl)piperidine-1-carboxylic acid is sourced from PubChem (CID 139535640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).