4-chloro-1,3-dimethylpyrazole-5-carbaldehyde

C6H7ClN2O — CID 50896588

IUPAC4-chloro-1,3-dimethylpyrazole-5-carbaldehyde
SMILESCc1nn(C)c(C=O)c1Cl
InChIInChI=1S/C6H7ClN2O/c1-4-6(7)5(3-10)9(2)8-4/h3H,1-2H3
InChIKeyJVYPCHJPARKYPI-UHFFFAOYSA-N
MW158.59 g/mol
LogP1.19
Rot. Bonds1

About 4-chloro-1,3-dimethylpyrazole-5-carbaldehyde

4-chloro-1,3-dimethylpyrazole-5-carbaldehyde (PubChem CID 50896588) has the molecular formula C6H7ClN2O and a molecular weight of 158.59 g/mol. Its IUPAC name is 4-chloro-1,3-dimethylpyrazole-5-carbaldehyde.

Molecular Properties

Compound Name4-chloro-1,3-dimethylpyrazole-5-carbaldehyde
PubChem CID50896588
Molecular FormulaC6H7ClN2O
Molecular Weight158.59 g/mol
Exact Mass158.02
IUPAC Name4-chloro-1,3-dimethylpyrazole-5-carbaldehyde
SMILESCc1nn(C)c(C=O)c1Cl
InChIInChI=1S/C6H7ClN2O/c1-4-6(7)5(3-10)9(2)8-4/h3H,1-2H3
InChIKeyJVYPCHJPARKYPI-UHFFFAOYSA-N
XLogP1.19
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.59
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-chloro-1,3-dimethylpyrazole-5-carbaldehyde?
The IUPAC name of 4-chloro-1,3-dimethylpyrazole-5-carbaldehyde (CID 50896588) is 4-chloro-1,3-dimethylpyrazole-5-carbaldehyde.
What is the SMILES notation for 4-chloro-1,3-dimethylpyrazole-5-carbaldehyde?
The canonical SMILES for 4-chloro-1,3-dimethylpyrazole-5-carbaldehyde is Cc1nn(C)c(C=O)c1Cl.
What is the InChIKey of 4-chloro-1,3-dimethylpyrazole-5-carbaldehyde?
The InChIKey is JVYPCHJPARKYPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7ClN2O/c1-4-6(7)5(3-10)9(2)8-4/h3H,1-2H3.
What are the key properties of 4-chloro-1,3-dimethylpyrazole-5-carbaldehyde?
4-chloro-1,3-dimethylpyrazole-5-carbaldehyde has a molecular weight of 158.59 g/mol, XLogP of 1.19, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1,3-dimethylpyrazole-5-carbaldehyde is sourced from PubChem (CID 50896588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).