1-[(2-chloro-3-pyridinyl)methyl]pyrazole-4-carbaldehyde

C10H8ClN3O — CID 164719188

IUPAC1-[(2-chloro-3-pyridinyl)methyl]pyrazole-4-carbaldehyde
SMILESO=Cc1cnn(Cc2cccnc2Cl)c1
InChIInChI=1S/C10H8ClN3O/c11-10-9(2-1-3-12-10)6-14-5-8(7-15)4-13-14/h1-5,7H,6H2
InChIKeyMDGIDLCTHZANGW-UHFFFAOYSA-N
MW221.65 g/mol
LogP1.79
Rot. Bonds3

About 1-[(2-chloro-3-pyridinyl)methyl]pyrazole-4-carbaldehyde

1-[(2-chloro-3-pyridinyl)methyl]pyrazole-4-carbaldehyde (PubChem CID 164719188) has the molecular formula C10H8ClN3O and a molecular weight of 221.65 g/mol. Its IUPAC name is 1-[(2-chloro-3-pyridinyl)methyl]pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1-[(2-chloro-3-pyridinyl)methyl]pyrazole-4-carbaldehyde
PubChem CID164719188
Molecular FormulaC10H8ClN3O
Molecular Weight221.65 g/mol
Exact Mass221.04
IUPAC Name1-[(2-chloro-3-pyridinyl)methyl]pyrazole-4-carbaldehyde
SMILESO=Cc1cnn(Cc2cccnc2Cl)c1
InChIInChI=1S/C10H8ClN3O/c11-10-9(2-1-3-12-10)6-14-5-8(7-15)4-13-14/h1-5,7H,6H2
InChIKeyMDGIDLCTHZANGW-UHFFFAOYSA-N
XLogP1.79
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.65
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 1-[(2-chloro-3-pyridinyl)methyl]pyrazole-4-carbaldehyde 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 1-[(2-chloro-3-pyridinyl)methyl]pyrazole-4-carbaldehyde?
The IUPAC name of 1-[(2-chloro-3-pyridinyl)methyl]pyrazole-4-carbaldehyde (CID 164719188) is 1-[(2-chloro-3-pyridinyl)methyl]pyrazole-4-carbaldehyde.
What is the SMILES notation for 1-[(2-chloro-3-pyridinyl)methyl]pyrazole-4-carbaldehyde?
The canonical SMILES for 1-[(2-chloro-3-pyridinyl)methyl]pyrazole-4-carbaldehyde is O=Cc1cnn(Cc2cccnc2Cl)c1.
What is the InChIKey of 1-[(2-chloro-3-pyridinyl)methyl]pyrazole-4-carbaldehyde?
The InChIKey is MDGIDLCTHZANGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClN3O/c11-10-9(2-1-3-12-10)6-14-5-8(7-15)4-13-14/h1-5,7H,6H2.
What are the key properties of 1-[(2-chloro-3-pyridinyl)methyl]pyrazole-4-carbaldehyde?
1-[(2-chloro-3-pyridinyl)methyl]pyrazole-4-carbaldehyde has a molecular weight of 221.65 g/mol, XLogP of 1.79, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-3-pyridinyl)methyl]pyrazole-4-carbaldehyde is sourced from PubChem (CID 164719188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).