1-cyclohexyl-3-[5-(2,6-dimethyloxan-4-yl)pentyl]-5-methylpyrazole

C22H38N2O — CID 71168496

IUPAC1-cyclohexyl-3-[5-(2,6-dimethyloxan-4-yl)pentyl]-5-methylpyrazole
SMILESCc1cc(CCCCCC2CC(C)OC(C)C2)nn1C1CCCCC1
InChIInChI=1S/C22H38N2O/c1-17-14-21(23-24(17)22-12-8-5-9-13-22)11-7-4-6-10-20-15-18(2)25-19(3)16-20/h14,18-20,22H,4-13,15-16H2,1-3H3
InChIKeyOCFFRJIFCDTVLZ-UHFFFAOYSA-N
MW346.56 g/mol
LogP6.00
Rot. Bonds7

About 1-cyclohexyl-3-[5-(2,6-dimethyloxan-4-yl)pentyl]-5-methylpyrazole

1-cyclohexyl-3-[5-(2,6-dimethyloxan-4-yl)pentyl]-5-methylpyrazole (PubChem CID 71168496) has the molecular formula C22H38N2O and a molecular weight of 346.56 g/mol. Its IUPAC name is 1-cyclohexyl-3-[5-(2,6-dimethyloxan-4-yl)pentyl]-5-methylpyrazole.

Molecular Properties

Compound Name1-cyclohexyl-3-[5-(2,6-dimethyloxan-4-yl)pentyl]-5-methylpyrazole
PubChem CID71168496
Molecular FormulaC22H38N2O
Molecular Weight346.56 g/mol
Exact Mass346.30
IUPAC Name1-cyclohexyl-3-[5-(2,6-dimethyloxan-4-yl)pentyl]-5-methylpyrazole
SMILESCc1cc(CCCCCC2CC(C)OC(C)C2)nn1C1CCCCC1
InChIInChI=1S/C22H38N2O/c1-17-14-21(23-24(17)22-12-8-5-9-13-22)11-7-4-6-10-20-15-18(2)25-19(3)16-20/h14,18-20,22H,4-13,15-16H2,1-3H3
InChIKeyOCFFRJIFCDTVLZ-UHFFFAOYSA-N
XLogP6.00
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.56
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1-cyclohexyl-3-[5-(2,6-dimethyloxan-4-yl)pentyl]-5-methylpyrazole?
The IUPAC name of 1-cyclohexyl-3-[5-(2,6-dimethyloxan-4-yl)pentyl]-5-methylpyrazole (CID 71168496) is 1-cyclohexyl-3-[5-(2,6-dimethyloxan-4-yl)pentyl]-5-methylpyrazole.
What is the SMILES notation for 1-cyclohexyl-3-[5-(2,6-dimethyloxan-4-yl)pentyl]-5-methylpyrazole?
The canonical SMILES for 1-cyclohexyl-3-[5-(2,6-dimethyloxan-4-yl)pentyl]-5-methylpyrazole is Cc1cc(CCCCCC2CC(C)OC(C)C2)nn1C1CCCCC1.
What is the InChIKey of 1-cyclohexyl-3-[5-(2,6-dimethyloxan-4-yl)pentyl]-5-methylpyrazole?
The InChIKey is OCFFRJIFCDTVLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N2O/c1-17-14-21(23-24(17)22-12-8-5-9-13-22)11-7-4-6-10-20-15-18(2)25-19(3)16-20/h14,18-20,22H,4-13,15-16H2,1-3H3.
What are the key properties of 1-cyclohexyl-3-[5-(2,6-dimethyloxan-4-yl)pentyl]-5-methylpyrazole?
1-cyclohexyl-3-[5-(2,6-dimethyloxan-4-yl)pentyl]-5-methylpyrazole has a molecular weight of 346.56 g/mol, XLogP of 6.00, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[5-(2,6-dimethyloxan-4-yl)pentyl]-5-methylpyrazole is sourced from PubChem (CID 71168496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).