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

C18H31F3N2 — CID 146379003

IUPAC4-(difluoromethyl)-3-fluoro-5-methyl-1-(5-methyldodecan-5-yl)pyrazole
SMILESCCCCCCCC(C)(CCCC)n1nc(F)c(C(F)F)c1C
InChIInChI=1S/C18H31F3N2/c1-5-7-9-10-11-13-18(4,12-8-6-2)23-14(3)15(16(19)20)17(21)22-23/h16H,5-13H2,1-4H3
InChIKeyYJRBRSSOORKBMT-UHFFFAOYSA-N
MW332.45 g/mol
LogP6.53
Rot. Bonds11

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

4-(difluoromethyl)-3-fluoro-5-methyl-1-(5-methyldodecan-5-yl)pyrazole (PubChem CID 146379003) has the molecular formula C18H31F3N2 and a molecular weight of 332.45 g/mol. Its IUPAC name is 4-(difluoromethyl)-3-fluoro-5-methyl-1-(5-methyldodecan-5-yl)pyrazole.

Molecular Properties

Compound Name4-(difluoromethyl)-3-fluoro-5-methyl-1-(5-methyldodecan-5-yl)pyrazole
PubChem CID146379003
Molecular FormulaC18H31F3N2
Molecular Weight332.45 g/mol
Exact Mass332.24
IUPAC Name4-(difluoromethyl)-3-fluoro-5-methyl-1-(5-methyldodecan-5-yl)pyrazole
SMILESCCCCCCCC(C)(CCCC)n1nc(F)c(C(F)F)c1C
InChIInChI=1S/C18H31F3N2/c1-5-7-9-10-11-13-18(4,12-8-6-2)23-14(3)15(16(19)20)17(21)22-23/h16H,5-13H2,1-4H3
InChIKeyYJRBRSSOORKBMT-UHFFFAOYSA-N
XLogP6.53
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.45
LogP ≤ 56.53
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

5-chloro-4-(difluoromethyl)-3-fluoro-1-(5-methyldodecan-5-yl)pyrazole
CID 146378964
3-bromo-4-(difluoromethyl)-5-fluoro-1-(5-methyldodecan-5-yl)pyrazole
CID 146379020
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
4,5-dichloro-3-(difluoromethyl)-1-(5-methyldodecan-5-yl)pyrazole
CID 146378886
5-chloro-3-fluoro-1-(5-methyldodecan-5-yl)pyrazole
CID 146377981
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
3,4,5-trichloro-1-(5-methyldodecan-5-yl)pyrazole
CID 146377204
4-(7-methyltetradecan-7-yl)-1,2,4-triazole
CID 167267822
3-iodo-5-methoxy-4-methyl-1-(5-methyldodecan-5-yl)pyrazole
CID 146378909

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethyl)-3-fluoro-5-methyl-1-(5-methyldodecan-5-yl)pyrazole?
The IUPAC name of 4-(difluoromethyl)-3-fluoro-5-methyl-1-(5-methyldodecan-5-yl)pyrazole (CID 146379003) is 4-(difluoromethyl)-3-fluoro-5-methyl-1-(5-methyldodecan-5-yl)pyrazole.
What is the SMILES notation for 4-(difluoromethyl)-3-fluoro-5-methyl-1-(5-methyldodecan-5-yl)pyrazole?
The canonical SMILES for 4-(difluoromethyl)-3-fluoro-5-methyl-1-(5-methyldodecan-5-yl)pyrazole is CCCCCCCC(C)(CCCC)n1nc(F)c(C(F)F)c1C.
What is the InChIKey of 4-(difluoromethyl)-3-fluoro-5-methyl-1-(5-methyldodecan-5-yl)pyrazole?
The InChIKey is YJRBRSSOORKBMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31F3N2/c1-5-7-9-10-11-13-18(4,12-8-6-2)23-14(3)15(16(19)20)17(21)22-23/h16H,5-13H2,1-4H3.
What are the key properties of 4-(difluoromethyl)-3-fluoro-5-methyl-1-(5-methyldodecan-5-yl)pyrazole?
4-(difluoromethyl)-3-fluoro-5-methyl-1-(5-methyldodecan-5-yl)pyrazole has a molecular weight of 332.45 g/mol, XLogP of 6.53, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethyl)-3-fluoro-5-methyl-1-(5-methyldodecan-5-yl)pyrazole is sourced from PubChem (CID 146379003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).