4-chloro-1H-pyrazole-5-carbaldehyde

C4H3ClN2O — CID 2761026

IUPAC4-chloro-1H-pyrazole-5-carbaldehyde
SMILESO=Cc1[nH]ncc1Cl
InChIInChI=1S/C4H3ClN2O/c5-3-1-6-7-4(3)2-8/h1-2H,(H,6,7)
InChIKeyJCXMSYLXHJLALJ-UHFFFAOYSA-N
MW130.53 g/mol
LogP0.88
Rot. Bonds1

About 4-chloro-1H-pyrazole-5-carbaldehyde

4-chloro-1H-pyrazole-5-carbaldehyde (PubChem CID 2761026) has the molecular formula C4H3ClN2O and a molecular weight of 130.53 g/mol. Its IUPAC name is 4-chloro-1H-pyrazole-5-carbaldehyde.

Molecular Properties

Compound Name4-chloro-1H-pyrazole-5-carbaldehyde
PubChem CID2761026
Molecular FormulaC4H3ClN2O
Molecular Weight130.53 g/mol
Exact Mass129.99
IUPAC Name4-chloro-1H-pyrazole-5-carbaldehyde
SMILESO=Cc1[nH]ncc1Cl
InChIInChI=1S/C4H3ClN2O/c5-3-1-6-7-4(3)2-8/h1-2H,(H,6,7)
InChIKeyJCXMSYLXHJLALJ-UHFFFAOYSA-N
XLogP0.88
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.53
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-chloro-1H-pyrazole-5-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 4-chloro-1H-pyrazole-5-carbaldehyde?
The IUPAC name of 4-chloro-1H-pyrazole-5-carbaldehyde (CID 2761026) is 4-chloro-1H-pyrazole-5-carbaldehyde.
What is the SMILES notation for 4-chloro-1H-pyrazole-5-carbaldehyde?
The canonical SMILES for 4-chloro-1H-pyrazole-5-carbaldehyde is O=Cc1[nH]ncc1Cl.
What is the InChIKey of 4-chloro-1H-pyrazole-5-carbaldehyde?
The InChIKey is JCXMSYLXHJLALJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3ClN2O/c5-3-1-6-7-4(3)2-8/h1-2H,(H,6,7).
What are the key properties of 4-chloro-1H-pyrazole-5-carbaldehyde?
4-chloro-1H-pyrazole-5-carbaldehyde has a molecular weight of 130.53 g/mol, XLogP of 0.88, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1H-pyrazole-5-carbaldehyde is sourced from PubChem (CID 2761026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).