5-fluoro-3-methoxy-4-(6-methyldodecan-6-yl)-1H-pyrazole

C17H31FN2O — CID 146377827

IUPAC5-fluoro-3-methoxy-4-(6-methyldodecan-6-yl)-1H-pyrazole
SMILESCCCCCCC(C)(CCCCC)c1c(OC)n[nH]c1F
InChIInChI=1S/C17H31FN2O/c1-5-7-9-11-13-17(3,12-10-8-6-2)14-15(18)19-20-16(14)21-4/h5-13H2,1-4H3,(H,19,20)
InChIKeyIOEDRFBDTIBJLN-UHFFFAOYSA-N
MW298.45 g/mol
LogP5.37
Rot. Bonds11

About 5-fluoro-3-methoxy-4-(6-methyldodecan-6-yl)-1H-pyrazole

5-fluoro-3-methoxy-4-(6-methyldodecan-6-yl)-1H-pyrazole (PubChem CID 146377827) has the molecular formula C17H31FN2O and a molecular weight of 298.45 g/mol. Its IUPAC name is 5-fluoro-3-methoxy-4-(6-methyldodecan-6-yl)-1H-pyrazole.

Molecular Properties

Compound Name5-fluoro-3-methoxy-4-(6-methyldodecan-6-yl)-1H-pyrazole
PubChem CID146377827
Molecular FormulaC17H31FN2O
Molecular Weight298.45 g/mol
Exact Mass298.24
IUPAC Name5-fluoro-3-methoxy-4-(6-methyldodecan-6-yl)-1H-pyrazole
SMILESCCCCCCC(C)(CCCCC)c1c(OC)n[nH]c1F
InChIInChI=1S/C17H31FN2O/c1-5-7-9-11-13-17(3,12-10-8-6-2)14-15(18)19-20-16(14)21-4/h5-13H2,1-4H3,(H,19,20)
InChIKeyIOEDRFBDTIBJLN-UHFFFAOYSA-N
XLogP5.37
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.45
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-bromo-3-methoxy-1-methyl-4-(6-methyldodecan-6-yl)pyrazole
CID 146379474
3-fluoro-5-(6-methyldodecan-6-yl)-1H-pyrazole
CID 146377789
4-fluoro-5-methoxy-2-(6-methyltridecan-6-yl)triazole
CID 146378526
3-bromo-5-(6-methyldodecan-6-yl)-1H-pyrazole
CID 146377948
5-fluoro-1,3-dimethyl-4-(6-methyldodecan-6-yl)pyrazole
CID 146376882
2,5-difluoro-3-(6-methyldodecan-6-yl)-1H-pyrrole
CID 146377794
5-methoxy-2-(2-methyloctan-2-yl)pyrimidine
CID 126596037
3-iodo-5-(6-methyldodecan-6-yl)-1H-pyrazole
CID 146377917
4-methoxy-N-methyl-5-(5-methyldodecan-5-yl)-1,3-oxazol-2-amine
CID 146379321
5-fluoro-2-(6-methyldodecan-6-yl)pyrimidine
CID 130435856
3,5-dimethyl-4-(7-methyltetradecan-7-yl)-1,2-oxazole
CID 137470392
5-chloro-4-methoxy-6-(3-methyloctan-3-yl)pyrimidine
CID 146377305

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3-methoxy-4-(6-methyldodecan-6-yl)-1H-pyrazole?
The IUPAC name of 5-fluoro-3-methoxy-4-(6-methyldodecan-6-yl)-1H-pyrazole (CID 146377827) is 5-fluoro-3-methoxy-4-(6-methyldodecan-6-yl)-1H-pyrazole.
What is the SMILES notation for 5-fluoro-3-methoxy-4-(6-methyldodecan-6-yl)-1H-pyrazole?
The canonical SMILES for 5-fluoro-3-methoxy-4-(6-methyldodecan-6-yl)-1H-pyrazole is CCCCCCC(C)(CCCCC)c1c(OC)n[nH]c1F.
What is the InChIKey of 5-fluoro-3-methoxy-4-(6-methyldodecan-6-yl)-1H-pyrazole?
The InChIKey is IOEDRFBDTIBJLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31FN2O/c1-5-7-9-11-13-17(3,12-10-8-6-2)14-15(18)19-20-16(14)21-4/h5-13H2,1-4H3,(H,19,20).
What are the key properties of 5-fluoro-3-methoxy-4-(6-methyldodecan-6-yl)-1H-pyrazole?
5-fluoro-3-methoxy-4-(6-methyldodecan-6-yl)-1H-pyrazole has a molecular weight of 298.45 g/mol, XLogP of 5.37, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3-methoxy-4-(6-methyldodecan-6-yl)-1H-pyrazole is sourced from PubChem (CID 146377827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).