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

C17H29F3N2 — CID 146379023

IUPAC4-(difluoromethyl)-3-fluoro-1-(5-methyldodecan-5-yl)pyrazole
SMILESCCCCCCCC(C)(CCCC)n1cc(C(F)F)c(F)n1
InChIInChI=1S/C17H29F3N2/c1-4-6-8-9-10-12-17(3,11-7-5-2)22-13-14(15(18)19)16(20)21-22/h13,15H,4-12H2,1-3H3
InChIKeyDUMYPWDHZAJJKB-UHFFFAOYSA-N
MW318.43 g/mol
LogP6.23
Rot. Bonds11

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

4-(difluoromethyl)-3-fluoro-1-(5-methyldodecan-5-yl)pyrazole (PubChem CID 146379023) has the molecular formula C17H29F3N2 and a molecular weight of 318.43 g/mol. Its IUPAC name is 4-(difluoromethyl)-3-fluoro-1-(5-methyldodecan-5-yl)pyrazole.

Molecular Properties

Compound Name4-(difluoromethyl)-3-fluoro-1-(5-methyldodecan-5-yl)pyrazole
PubChem CID146379023
Molecular FormulaC17H29F3N2
Molecular Weight318.43 g/mol
Exact Mass318.23
IUPAC Name4-(difluoromethyl)-3-fluoro-1-(5-methyldodecan-5-yl)pyrazole
SMILESCCCCCCCC(C)(CCCC)n1cc(C(F)F)c(F)n1
InChIInChI=1S/C17H29F3N2/c1-4-6-8-9-10-12-17(3,11-7-5-2)22-13-14(15(18)19)16(20)21-22/h13,15H,4-12H2,1-3H3
InChIKeyDUMYPWDHZAJJKB-UHFFFAOYSA-N
XLogP6.23
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.43
LogP ≤ 56.23
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 4-(difluoromethyl)-3-fluoro-1-(5-methyldodecan-5-yl)pyrazole?
The IUPAC name of 4-(difluoromethyl)-3-fluoro-1-(5-methyldodecan-5-yl)pyrazole (CID 146379023) is 4-(difluoromethyl)-3-fluoro-1-(5-methyldodecan-5-yl)pyrazole.
What is the SMILES notation for 4-(difluoromethyl)-3-fluoro-1-(5-methyldodecan-5-yl)pyrazole?
The canonical SMILES for 4-(difluoromethyl)-3-fluoro-1-(5-methyldodecan-5-yl)pyrazole is CCCCCCCC(C)(CCCC)n1cc(C(F)F)c(F)n1.
What is the InChIKey of 4-(difluoromethyl)-3-fluoro-1-(5-methyldodecan-5-yl)pyrazole?
The InChIKey is DUMYPWDHZAJJKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29F3N2/c1-4-6-8-9-10-12-17(3,11-7-5-2)22-13-14(15(18)19)16(20)21-22/h13,15H,4-12H2,1-3H3.
What are the key properties of 4-(difluoromethyl)-3-fluoro-1-(5-methyldodecan-5-yl)pyrazole?
4-(difluoromethyl)-3-fluoro-1-(5-methyldodecan-5-yl)pyrazole has a molecular weight of 318.43 g/mol, XLogP of 6.23, 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-1-(5-methyldodecan-5-yl)pyrazole is sourced from PubChem (CID 146379023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).