1-(difluoromethyl)-4-(5-methylundecan-5-yl)pyrazole

C16H28F2N2 — CID 139543516

IUPAC1-(difluoromethyl)-4-(5-methylundecan-5-yl)pyrazole
SMILESCCCCCCC(C)(CCCC)c1cnn(C(F)F)c1
InChIInChI=1S/C16H28F2N2/c1-4-6-8-9-11-16(3,10-7-5-2)14-12-19-20(13-14)15(17)18/h12-13,15H,4-11H2,1-3H3
InChIKeyMQWMXOQMWOGDFP-UHFFFAOYSA-N
MW286.41 g/mol
LogP5.70
Rot. Bonds10

About 1-(difluoromethyl)-4-(5-methylundecan-5-yl)pyrazole

1-(difluoromethyl)-4-(5-methylundecan-5-yl)pyrazole (PubChem CID 139543516) has the molecular formula C16H28F2N2 and a molecular weight of 286.41 g/mol. Its IUPAC name is 1-(difluoromethyl)-4-(5-methylundecan-5-yl)pyrazole.

Molecular Properties

Compound Name1-(difluoromethyl)-4-(5-methylundecan-5-yl)pyrazole
PubChem CID139543516
Molecular FormulaC16H28F2N2
Molecular Weight286.41 g/mol
Exact Mass286.22
IUPAC Name1-(difluoromethyl)-4-(5-methylundecan-5-yl)pyrazole
SMILESCCCCCCC(C)(CCCC)c1cnn(C(F)F)c1
InChIInChI=1S/C16H28F2N2/c1-4-6-8-9-11-16(3,10-7-5-2)14-12-19-20(13-14)15(17)18/h12-13,15H,4-11H2,1-3H3
InChIKeyMQWMXOQMWOGDFP-UHFFFAOYSA-N
XLogP5.70
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.41
LogP ≤ 55.70
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-(difluoromethyl)-4-(5-methylundecan-5-yl)pyrazole?
The IUPAC name of 1-(difluoromethyl)-4-(5-methylundecan-5-yl)pyrazole (CID 139543516) is 1-(difluoromethyl)-4-(5-methylundecan-5-yl)pyrazole.
What is the SMILES notation for 1-(difluoromethyl)-4-(5-methylundecan-5-yl)pyrazole?
The canonical SMILES for 1-(difluoromethyl)-4-(5-methylundecan-5-yl)pyrazole is CCCCCCC(C)(CCCC)c1cnn(C(F)F)c1.
What is the InChIKey of 1-(difluoromethyl)-4-(5-methylundecan-5-yl)pyrazole?
The InChIKey is MQWMXOQMWOGDFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28F2N2/c1-4-6-8-9-11-16(3,10-7-5-2)14-12-19-20(13-14)15(17)18/h12-13,15H,4-11H2,1-3H3.
What are the key properties of 1-(difluoromethyl)-4-(5-methylundecan-5-yl)pyrazole?
1-(difluoromethyl)-4-(5-methylundecan-5-yl)pyrazole has a molecular weight of 286.41 g/mol, XLogP of 5.70, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethyl)-4-(5-methylundecan-5-yl)pyrazole is sourced from PubChem (CID 139543516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).