4-(3-chloro-4-formylpyrazol-1-yl)piperidine-1-carboxylic acid

C10H12ClN3O3 — CID 139535658

IUPAC4-(3-chloro-4-formylpyrazol-1-yl)piperidine-1-carboxylic acid
SMILESO=Cc1cn(C2CCN(C(=O)O)CC2)nc1Cl
InChIInChI=1S/C10H12ClN3O3/c11-9-7(6-15)5-14(12-9)8-1-3-13(4-2-8)10(16)17/h5-6,8H,1-4H2,(H,16,17)
InChIKeyKEMVSGWHWJHJQU-UHFFFAOYSA-N
MW257.68 g/mol
LogP1.66
Rot. Bonds2

About 4-(3-chloro-4-formylpyrazol-1-yl)piperidine-1-carboxylic acid

4-(3-chloro-4-formylpyrazol-1-yl)piperidine-1-carboxylic acid (PubChem CID 139535658) has the molecular formula C10H12ClN3O3 and a molecular weight of 257.68 g/mol. Its IUPAC name is 4-(3-chloro-4-formylpyrazol-1-yl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-(3-chloro-4-formylpyrazol-1-yl)piperidine-1-carboxylic acid
PubChem CID139535658
Molecular FormulaC10H12ClN3O3
Molecular Weight257.68 g/mol
Exact Mass257.06
IUPAC Name4-(3-chloro-4-formylpyrazol-1-yl)piperidine-1-carboxylic acid
SMILESO=Cc1cn(C2CCN(C(=O)O)CC2)nc1Cl
InChIInChI=1S/C10H12ClN3O3/c11-9-7(6-15)5-14(12-9)8-1-3-13(4-2-8)10(16)17/h5-6,8H,1-4H2,(H,16,17)
InChIKeyKEMVSGWHWJHJQU-UHFFFAOYSA-N
XLogP1.66
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.68
LogP ≤ 51.66
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-(3-chloro-4-formylpyrazol-1-yl)piperidine-1-carboxylic acid?
The IUPAC name of 4-(3-chloro-4-formylpyrazol-1-yl)piperidine-1-carboxylic acid (CID 139535658) is 4-(3-chloro-4-formylpyrazol-1-yl)piperidine-1-carboxylic acid.
What is the SMILES notation for 4-(3-chloro-4-formylpyrazol-1-yl)piperidine-1-carboxylic acid?
The canonical SMILES for 4-(3-chloro-4-formylpyrazol-1-yl)piperidine-1-carboxylic acid is O=Cc1cn(C2CCN(C(=O)O)CC2)nc1Cl.
What is the InChIKey of 4-(3-chloro-4-formylpyrazol-1-yl)piperidine-1-carboxylic acid?
The InChIKey is KEMVSGWHWJHJQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClN3O3/c11-9-7(6-15)5-14(12-9)8-1-3-13(4-2-8)10(16)17/h5-6,8H,1-4H2,(H,16,17).
What are the key properties of 4-(3-chloro-4-formylpyrazol-1-yl)piperidine-1-carboxylic acid?
4-(3-chloro-4-formylpyrazol-1-yl)piperidine-1-carboxylic acid has a molecular weight of 257.68 g/mol, XLogP of 1.66, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-formylpyrazol-1-yl)piperidine-1-carboxylic acid is sourced from PubChem (CID 139535658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).