1-(3-chloropropyl)pyrazole-4-carbaldehyde

C7H9ClN2O — CID 54594067

IUPAC1-(3-chloropropyl)pyrazole-4-carbaldehyde
SMILESO=Cc1cnn(CCCCl)c1
InChIInChI=1S/C7H9ClN2O/c8-2-1-3-10-5-7(6-11)4-9-10/h4-6H,1-3H2
InChIKeyNOJPBDHUOPXGNF-UHFFFAOYSA-N
MW172.62 g/mol
LogP1.32
Rot. Bonds4

About 1-(3-chloropropyl)pyrazole-4-carbaldehyde

1-(3-chloropropyl)pyrazole-4-carbaldehyde (PubChem CID 54594067) has the molecular formula C7H9ClN2O and a molecular weight of 172.62 g/mol. Its IUPAC name is 1-(3-chloropropyl)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1-(3-chloropropyl)pyrazole-4-carbaldehyde
PubChem CID54594067
Molecular FormulaC7H9ClN2O
Molecular Weight172.62 g/mol
Exact Mass172.04
IUPAC Name1-(3-chloropropyl)pyrazole-4-carbaldehyde
SMILESO=Cc1cnn(CCCCl)c1
InChIInChI=1S/C7H9ClN2O/c8-2-1-3-10-5-7(6-11)4-9-10/h4-6H,1-3H2
InChIKeyNOJPBDHUOPXGNF-UHFFFAOYSA-N
XLogP1.32
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.62
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloropropyl)pyrazole-4-carbaldehyde?
The IUPAC name of 1-(3-chloropropyl)pyrazole-4-carbaldehyde (CID 54594067) is 1-(3-chloropropyl)pyrazole-4-carbaldehyde.
What is the SMILES notation for 1-(3-chloropropyl)pyrazole-4-carbaldehyde?
The canonical SMILES for 1-(3-chloropropyl)pyrazole-4-carbaldehyde is O=Cc1cnn(CCCCl)c1.
What is the InChIKey of 1-(3-chloropropyl)pyrazole-4-carbaldehyde?
The InChIKey is NOJPBDHUOPXGNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9ClN2O/c8-2-1-3-10-5-7(6-11)4-9-10/h4-6H,1-3H2.
What are the key properties of 1-(3-chloropropyl)pyrazole-4-carbaldehyde?
1-(3-chloropropyl)pyrazole-4-carbaldehyde has a molecular weight of 172.62 g/mol, XLogP of 1.32, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloropropyl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 54594067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).