5-chloro-4-(difluoromethyl)-3-fluoro-1-(5-methyldodecan-5-yl)pyrazole

C17H28ClF3N2 — CID 146378964

IUPAC5-chloro-4-(difluoromethyl)-3-fluoro-1-(5-methyldodecan-5-yl)pyrazole
SMILESCCCCCCCC(C)(CCCC)n1nc(F)c(C(F)F)c1Cl
InChIInChI=1S/C17H28ClF3N2/c1-4-6-8-9-10-12-17(3,11-7-5-2)23-14(18)13(15(19)20)16(21)22-23/h15H,4-12H2,1-3H3
InChIKeyLRVAOJRLYATWJH-UHFFFAOYSA-N
MW352.87 g/mol
LogP6.88
Rot. Bonds11

About 5-chloro-4-(difluoromethyl)-3-fluoro-1-(5-methyldodecan-5-yl)pyrazole

5-chloro-4-(difluoromethyl)-3-fluoro-1-(5-methyldodecan-5-yl)pyrazole (PubChem CID 146378964) has the molecular formula C17H28ClF3N2 and a molecular weight of 352.87 g/mol. Its IUPAC name is 5-chloro-4-(difluoromethyl)-3-fluoro-1-(5-methyldodecan-5-yl)pyrazole.

Molecular Properties

Compound Name5-chloro-4-(difluoromethyl)-3-fluoro-1-(5-methyldodecan-5-yl)pyrazole
PubChem CID146378964
Molecular FormulaC17H28ClF3N2
Molecular Weight352.87 g/mol
Exact Mass352.19
IUPAC Name5-chloro-4-(difluoromethyl)-3-fluoro-1-(5-methyldodecan-5-yl)pyrazole
SMILESCCCCCCCC(C)(CCCC)n1nc(F)c(C(F)F)c1Cl
InChIInChI=1S/C17H28ClF3N2/c1-4-6-8-9-10-12-17(3,11-7-5-2)23-14(18)13(15(19)20)16(21)22-23/h15H,4-12H2,1-3H3
InChIKeyLRVAOJRLYATWJH-UHFFFAOYSA-N
XLogP6.88
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.87
LogP ≤ 56.88
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

4-(difluoromethyl)-3-fluoro-5-methyl-1-(5-methyldodecan-5-yl)pyrazole
CID 146379003
4,5-dichloro-3-(difluoromethyl)-1-(5-methyldodecan-5-yl)pyrazole
CID 146378886
3-bromo-4-(difluoromethyl)-5-fluoro-1-(5-methyldodecan-5-yl)pyrazole
CID 146379020
3,4,5-trichloro-1-(5-methyldodecan-5-yl)pyrazole
CID 146377204
5-chloro-3-fluoro-1-(5-methyldodecan-5-yl)pyrazole
CID 146377981
5-bromo-3-(difluoromethyl)-4-fluoro-1-(5-methyldodecan-5-yl)pyrazole
CID 146378980
3,4-dichloro-5-iodo-1-(5-methyldodecan-5-yl)pyrazole
CID 146378856
5-bromo-3-(difluoromethyl)-4-methyl-1-(5-methyldodecan-5-yl)pyrazole
CID 146379009
3-bromo-5-chloro-4-methoxy-1-(5-methyldodecan-5-yl)pyrazole
CID 146378756
4-bromo-3-(difluoromethyl)-5-methoxy-1-(5-methyldodecan-5-yl)pyrazole
CID 146378987
5-methyl-1-(5-methyldodecan-5-yl)-3-(trifluoromethyl)pyrazole
CID 146377469
3,4,5-tribromo-1-(5-methyldodecan-5-yl)pyrazole
CID 146378900

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(difluoromethyl)-3-fluoro-1-(5-methyldodecan-5-yl)pyrazole?
The IUPAC name of 5-chloro-4-(difluoromethyl)-3-fluoro-1-(5-methyldodecan-5-yl)pyrazole (CID 146378964) is 5-chloro-4-(difluoromethyl)-3-fluoro-1-(5-methyldodecan-5-yl)pyrazole.
What is the SMILES notation for 5-chloro-4-(difluoromethyl)-3-fluoro-1-(5-methyldodecan-5-yl)pyrazole?
The canonical SMILES for 5-chloro-4-(difluoromethyl)-3-fluoro-1-(5-methyldodecan-5-yl)pyrazole is CCCCCCCC(C)(CCCC)n1nc(F)c(C(F)F)c1Cl.
What is the InChIKey of 5-chloro-4-(difluoromethyl)-3-fluoro-1-(5-methyldodecan-5-yl)pyrazole?
The InChIKey is LRVAOJRLYATWJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28ClF3N2/c1-4-6-8-9-10-12-17(3,11-7-5-2)23-14(18)13(15(19)20)16(21)22-23/h15H,4-12H2,1-3H3.
What are the key properties of 5-chloro-4-(difluoromethyl)-3-fluoro-1-(5-methyldodecan-5-yl)pyrazole?
5-chloro-4-(difluoromethyl)-3-fluoro-1-(5-methyldodecan-5-yl)pyrazole has a molecular weight of 352.87 g/mol, XLogP of 6.88, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(difluoromethyl)-3-fluoro-1-(5-methyldodecan-5-yl)pyrazole is sourced from PubChem (CID 146378964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).