5-chloro-1-heptyl-3-propylpyrazole

C13H23ClN2 — CID 12061629

IUPAC5-chloro-1-heptyl-3-propylpyrazole
SMILESCCCCCCCn1nc(CCC)cc1Cl
InChIInChI=1S/C13H23ClN2/c1-3-5-6-7-8-10-16-13(14)11-12(15-16)9-4-2/h11H,3-10H2,1-2H3
InChIKeyZGFAYFPNANQBCA-UHFFFAOYSA-N
MW242.79 g/mol
LogP4.46
Rot. Bonds8

About 5-chloro-1-heptyl-3-propylpyrazole

5-chloro-1-heptyl-3-propylpyrazole (PubChem CID 12061629) has the molecular formula C13H23ClN2 and a molecular weight of 242.79 g/mol. Its IUPAC name is 5-chloro-1-heptyl-3-propylpyrazole.

Molecular Properties

Compound Name5-chloro-1-heptyl-3-propylpyrazole
PubChem CID12061629
Molecular FormulaC13H23ClN2
Molecular Weight242.79 g/mol
Exact Mass242.15
IUPAC Name5-chloro-1-heptyl-3-propylpyrazole
SMILESCCCCCCCn1nc(CCC)cc1Cl
InChIInChI=1S/C13H23ClN2/c1-3-5-6-7-8-10-16-13(14)11-12(15-16)9-4-2/h11H,3-10H2,1-2H3
InChIKeyZGFAYFPNANQBCA-UHFFFAOYSA-N
XLogP4.46
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.79
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-heptyl-3-propylpyrazole?
The IUPAC name of 5-chloro-1-heptyl-3-propylpyrazole (CID 12061629) is 5-chloro-1-heptyl-3-propylpyrazole.
What is the SMILES notation for 5-chloro-1-heptyl-3-propylpyrazole?
The canonical SMILES for 5-chloro-1-heptyl-3-propylpyrazole is CCCCCCCn1nc(CCC)cc1Cl.
What is the InChIKey of 5-chloro-1-heptyl-3-propylpyrazole?
The InChIKey is ZGFAYFPNANQBCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23ClN2/c1-3-5-6-7-8-10-16-13(14)11-12(15-16)9-4-2/h11H,3-10H2,1-2H3.
What are the key properties of 5-chloro-1-heptyl-3-propylpyrazole?
5-chloro-1-heptyl-3-propylpyrazole has a molecular weight of 242.79 g/mol, XLogP of 4.46, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-heptyl-3-propylpyrazole is sourced from PubChem (CID 12061629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).