3-(3-chlorophenyl)-1-propylpyrazole-4-carbaldehyde

C13H13ClN2O — CID 61266481

IUPAC3-(3-chlorophenyl)-1-propylpyrazole-4-carbaldehyde
SMILESCCCn1cc(C=O)c(-c2cccc(Cl)c2)n1
InChIInChI=1S/C13H13ClN2O/c1-2-6-16-8-11(9-17)13(15-16)10-4-3-5-12(14)7-10/h3-5,7-9H,2,6H2,1H3
InChIKeyHCSTUXNUFQILTD-UHFFFAOYSA-N
MW248.71 g/mol
LogP3.43
Rot. Bonds4

About 3-(3-chlorophenyl)-1-propylpyrazole-4-carbaldehyde

3-(3-chlorophenyl)-1-propylpyrazole-4-carbaldehyde (PubChem CID 61266481) has the molecular formula C13H13ClN2O and a molecular weight of 248.71 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-1-propylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name3-(3-chlorophenyl)-1-propylpyrazole-4-carbaldehyde
PubChem CID61266481
Molecular FormulaC13H13ClN2O
Molecular Weight248.71 g/mol
Exact Mass248.07
IUPAC Name3-(3-chlorophenyl)-1-propylpyrazole-4-carbaldehyde
SMILESCCCn1cc(C=O)c(-c2cccc(Cl)c2)n1
InChIInChI=1S/C13H13ClN2O/c1-2-6-16-8-11(9-17)13(15-16)10-4-3-5-12(14)7-10/h3-5,7-9H,2,6H2,1H3
InChIKeyHCSTUXNUFQILTD-UHFFFAOYSA-N
XLogP3.43
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.71
LogP ≤ 53.43
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 3-(3-chlorophenyl)-1-propylpyrazole-4-carbaldehyde?
The IUPAC name of 3-(3-chlorophenyl)-1-propylpyrazole-4-carbaldehyde (CID 61266481) is 3-(3-chlorophenyl)-1-propylpyrazole-4-carbaldehyde.
What is the SMILES notation for 3-(3-chlorophenyl)-1-propylpyrazole-4-carbaldehyde?
The canonical SMILES for 3-(3-chlorophenyl)-1-propylpyrazole-4-carbaldehyde is CCCn1cc(C=O)c(-c2cccc(Cl)c2)n1.
What is the InChIKey of 3-(3-chlorophenyl)-1-propylpyrazole-4-carbaldehyde?
The InChIKey is HCSTUXNUFQILTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O/c1-2-6-16-8-11(9-17)13(15-16)10-4-3-5-12(14)7-10/h3-5,7-9H,2,6H2,1H3.
What are the key properties of 3-(3-chlorophenyl)-1-propylpyrazole-4-carbaldehyde?
3-(3-chlorophenyl)-1-propylpyrazole-4-carbaldehyde has a molecular weight of 248.71 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-1-propylpyrazole-4-carbaldehyde is sourced from PubChem (CID 61266481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).