1-hexadecyl-3,5-dimethylpyrazole

C21H40N2 — CID 572895

IUPAC1-hexadecyl-3,5-dimethylpyrazole
SMILESCCCCCCCCCCCCCCCCn1nc(C)cc1C
InChIInChI=1S/C21H40N2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-21(3)19-20(2)22-23/h19H,4-18H2,1-3H3
InChIKeyCXLQVJKUUGHVAQ-UHFFFAOYSA-N
MW320.56 g/mol
LogP6.98
Rot. Bonds15

About 1-hexadecyl-3,5-dimethylpyrazole

1-hexadecyl-3,5-dimethylpyrazole (PubChem CID 572895) has the molecular formula C21H40N2 and a molecular weight of 320.56 g/mol. Its IUPAC name is 1-hexadecyl-3,5-dimethylpyrazole.

Molecular Properties

Compound Name1-hexadecyl-3,5-dimethylpyrazole
PubChem CID572895
Molecular FormulaC21H40N2
Molecular Weight320.56 g/mol
Exact Mass320.32
IUPAC Name1-hexadecyl-3,5-dimethylpyrazole
SMILESCCCCCCCCCCCCCCCCn1nc(C)cc1C
InChIInChI=1S/C21H40N2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-21(3)19-20(2)22-23/h19H,4-18H2,1-3H3
InChIKeyCXLQVJKUUGHVAQ-UHFFFAOYSA-N
XLogP6.98
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.56
LogP ≤ 56.98
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 1-hexadecyl-3,5-dimethylpyrazole?
The IUPAC name of 1-hexadecyl-3,5-dimethylpyrazole (CID 572895) is 1-hexadecyl-3,5-dimethylpyrazole.
What is the SMILES notation for 1-hexadecyl-3,5-dimethylpyrazole?
The canonical SMILES for 1-hexadecyl-3,5-dimethylpyrazole is CCCCCCCCCCCCCCCCn1nc(C)cc1C.
What is the InChIKey of 1-hexadecyl-3,5-dimethylpyrazole?
The InChIKey is CXLQVJKUUGHVAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40N2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-21(3)19-20(2)22-23/h19H,4-18H2,1-3H3.
What are the key properties of 1-hexadecyl-3,5-dimethylpyrazole?
1-hexadecyl-3,5-dimethylpyrazole has a molecular weight of 320.56 g/mol, XLogP of 6.98, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexadecyl-3,5-dimethylpyrazole is sourced from PubChem (CID 572895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).