5-chloro-3-fluoro-1-(5-methyldodecan-5-yl)pyrazole

C16H28ClFN2 — CID 146377981

IUPAC5-chloro-3-fluoro-1-(5-methyldodecan-5-yl)pyrazole
SMILESCCCCCCCC(C)(CCCC)n1nc(F)cc1Cl
InChIInChI=1S/C16H28ClFN2/c1-4-6-8-9-10-12-16(3,11-7-5-2)20-14(17)13-15(18)19-20/h13H,4-12H2,1-3H3
InChIKeyIHHXAWRFLSSILZ-UHFFFAOYSA-N
MW302.87 g/mol
LogP5.94
Rot. Bonds10

About 5-chloro-3-fluoro-1-(5-methyldodecan-5-yl)pyrazole

5-chloro-3-fluoro-1-(5-methyldodecan-5-yl)pyrazole (PubChem CID 146377981) has the molecular formula C16H28ClFN2 and a molecular weight of 302.87 g/mol. Its IUPAC name is 5-chloro-3-fluoro-1-(5-methyldodecan-5-yl)pyrazole.

Molecular Properties

Compound Name5-chloro-3-fluoro-1-(5-methyldodecan-5-yl)pyrazole
PubChem CID146377981
Molecular FormulaC16H28ClFN2
Molecular Weight302.87 g/mol
Exact Mass302.19
IUPAC Name5-chloro-3-fluoro-1-(5-methyldodecan-5-yl)pyrazole
SMILESCCCCCCCC(C)(CCCC)n1nc(F)cc1Cl
InChIInChI=1S/C16H28ClFN2/c1-4-6-8-9-10-12-16(3,11-7-5-2)20-14(17)13-15(18)19-20/h13H,4-12H2,1-3H3
InChIKeyIHHXAWRFLSSILZ-UHFFFAOYSA-N
XLogP5.94
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.87
LogP ≤ 55.94
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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Related Compounds

3,4,5-trichloro-1-(5-methyldodecan-5-yl)pyrazole
CID 146377204
5-methyl-1-(5-methyldodecan-5-yl)-3-(trifluoromethyl)pyrazole
CID 146377469
5-chloro-4-(difluoromethyl)-3-fluoro-1-(5-methyldodecan-5-yl)pyrazole
CID 146378964
3,4-dichloro-5-iodo-1-(5-methyldodecan-5-yl)pyrazole
CID 146378856
4,5-dichloro-3-(difluoromethyl)-1-(5-methyldodecan-5-yl)pyrazole
CID 146378886
5-bromo-3-(difluoromethyl)-4-fluoro-1-(5-methyldodecan-5-yl)pyrazole
CID 146378980
5-bromo-3-(difluoromethyl)-4-methyl-1-(5-methyldodecan-5-yl)pyrazole
CID 146379009
4-(difluoromethyl)-3-fluoro-5-methyl-1-(5-methyldodecan-5-yl)pyrazole
CID 146379003
4-fluoro-2-methyl-1-(5-methyldodecan-5-yl)imidazole
CID 146378021
3-bromo-5-chloro-4-methoxy-1-(5-methyldodecan-5-yl)pyrazole
CID 146378756
3-bromo-4-(difluoromethyl)-5-fluoro-1-(5-methyldodecan-5-yl)pyrazole
CID 146379020
3,4,5-tribromo-1-(5-methyldodecan-5-yl)pyrazole
CID 146378900

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-fluoro-1-(5-methyldodecan-5-yl)pyrazole?
The IUPAC name of 5-chloro-3-fluoro-1-(5-methyldodecan-5-yl)pyrazole (CID 146377981) is 5-chloro-3-fluoro-1-(5-methyldodecan-5-yl)pyrazole.
What is the SMILES notation for 5-chloro-3-fluoro-1-(5-methyldodecan-5-yl)pyrazole?
The canonical SMILES for 5-chloro-3-fluoro-1-(5-methyldodecan-5-yl)pyrazole is CCCCCCCC(C)(CCCC)n1nc(F)cc1Cl.
What is the InChIKey of 5-chloro-3-fluoro-1-(5-methyldodecan-5-yl)pyrazole?
The InChIKey is IHHXAWRFLSSILZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28ClFN2/c1-4-6-8-9-10-12-16(3,11-7-5-2)20-14(17)13-15(18)19-20/h13H,4-12H2,1-3H3.
What are the key properties of 5-chloro-3-fluoro-1-(5-methyldodecan-5-yl)pyrazole?
5-chloro-3-fluoro-1-(5-methyldodecan-5-yl)pyrazole has a molecular weight of 302.87 g/mol, XLogP of 5.94, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-fluoro-1-(5-methyldodecan-5-yl)pyrazole is sourced from PubChem (CID 146377981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).