4-(1-chloropropyl)-1-(oxan-4-ylmethyl)pyrazole

C12H19ClN2O — CID 62729493

IUPAC4-(1-chloropropyl)-1-(oxan-4-ylmethyl)pyrazole
SMILESCCC(Cl)c1cnn(CC2CCOCC2)c1
InChIInChI=1S/C12H19ClN2O/c1-2-12(13)11-7-14-15(9-11)8-10-3-5-16-6-4-10/h7,9-10,12H,2-6,8H2,1H3
InChIKeyZECDVEBLAFCOSN-UHFFFAOYSA-N
MW242.75 g/mol
LogP3.00
Rot. Bonds4

About 4-(1-chloropropyl)-1-(oxan-4-ylmethyl)pyrazole

4-(1-chloropropyl)-1-(oxan-4-ylmethyl)pyrazole (PubChem CID 62729493) has the molecular formula C12H19ClN2O and a molecular weight of 242.75 g/mol. Its IUPAC name is 4-(1-chloropropyl)-1-(oxan-4-ylmethyl)pyrazole.

Molecular Properties

Compound Name4-(1-chloropropyl)-1-(oxan-4-ylmethyl)pyrazole
PubChem CID62729493
Molecular FormulaC12H19ClN2O
Molecular Weight242.75 g/mol
Exact Mass242.12
IUPAC Name4-(1-chloropropyl)-1-(oxan-4-ylmethyl)pyrazole
SMILESCCC(Cl)c1cnn(CC2CCOCC2)c1
InChIInChI=1S/C12H19ClN2O/c1-2-12(13)11-7-14-15(9-11)8-10-3-5-16-6-4-10/h7,9-10,12H,2-6,8H2,1H3
InChIKeyZECDVEBLAFCOSN-UHFFFAOYSA-N
XLogP3.00
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.75
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1-chloropropyl)-1-(oxan-4-ylmethyl)pyrazole?
The IUPAC name of 4-(1-chloropropyl)-1-(oxan-4-ylmethyl)pyrazole (CID 62729493) is 4-(1-chloropropyl)-1-(oxan-4-ylmethyl)pyrazole.
What is the SMILES notation for 4-(1-chloropropyl)-1-(oxan-4-ylmethyl)pyrazole?
The canonical SMILES for 4-(1-chloropropyl)-1-(oxan-4-ylmethyl)pyrazole is CCC(Cl)c1cnn(CC2CCOCC2)c1.
What is the InChIKey of 4-(1-chloropropyl)-1-(oxan-4-ylmethyl)pyrazole?
The InChIKey is ZECDVEBLAFCOSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN2O/c1-2-12(13)11-7-14-15(9-11)8-10-3-5-16-6-4-10/h7,9-10,12H,2-6,8H2,1H3.
What are the key properties of 4-(1-chloropropyl)-1-(oxan-4-ylmethyl)pyrazole?
4-(1-chloropropyl)-1-(oxan-4-ylmethyl)pyrazole has a molecular weight of 242.75 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-chloropropyl)-1-(oxan-4-ylmethyl)pyrazole is sourced from PubChem (CID 62729493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).