4-(2-fluoro-4,5-dimethylphenyl)-1-(3-methoxy-4-methylpent-3-en-2-yl)pyrazole

C18H23FN2O — CID 70995991

IUPAC4-(2-fluoro-4,5-dimethylphenyl)-1-(3-methoxy-4-methylpent-3-en-2-yl)pyrazole
SMILESCOC(=C(C)C)C(C)n1cc(-c2cc(C)c(C)cc2F)cn1
InChIInChI=1S/C18H23FN2O/c1-11(2)18(22-6)14(5)21-10-15(9-20-21)16-7-12(3)13(4)8-17(16)19/h7-10,14H,1-6H3
InChIKeyIFFCRTPTVYVZHY-UHFFFAOYSA-N
MW302.39 g/mol
LogP4.81
Rot. Bonds4

About 4-(2-fluoro-4,5-dimethylphenyl)-1-(3-methoxy-4-methylpent-3-en-2-yl)pyrazole

4-(2-fluoro-4,5-dimethylphenyl)-1-(3-methoxy-4-methylpent-3-en-2-yl)pyrazole (PubChem CID 70995991) has the molecular formula C18H23FN2O and a molecular weight of 302.39 g/mol. Its IUPAC name is 4-(2-fluoro-4,5-dimethylphenyl)-1-(3-methoxy-4-methylpent-3-en-2-yl)pyrazole.

Molecular Properties

Compound Name4-(2-fluoro-4,5-dimethylphenyl)-1-(3-methoxy-4-methylpent-3-en-2-yl)pyrazole
PubChem CID70995991
Molecular FormulaC18H23FN2O
Molecular Weight302.39 g/mol
Exact Mass302.18
IUPAC Name4-(2-fluoro-4,5-dimethylphenyl)-1-(3-methoxy-4-methylpent-3-en-2-yl)pyrazole
SMILESCOC(=C(C)C)C(C)n1cc(-c2cc(C)c(C)cc2F)cn1
InChIInChI=1S/C18H23FN2O/c1-11(2)18(22-6)14(5)21-10-15(9-20-21)16-7-12(3)13(4)8-17(16)19/h7-10,14H,1-6H3
InChIKeyIFFCRTPTVYVZHY-UHFFFAOYSA-N
XLogP4.81
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.39
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-fluoro-4,5-dimethylphenyl)-1-(3-methoxy-4-methylpent-3-en-2-yl)pyrazole?
The IUPAC name of 4-(2-fluoro-4,5-dimethylphenyl)-1-(3-methoxy-4-methylpent-3-en-2-yl)pyrazole (CID 70995991) is 4-(2-fluoro-4,5-dimethylphenyl)-1-(3-methoxy-4-methylpent-3-en-2-yl)pyrazole.
What is the SMILES notation for 4-(2-fluoro-4,5-dimethylphenyl)-1-(3-methoxy-4-methylpent-3-en-2-yl)pyrazole?
The canonical SMILES for 4-(2-fluoro-4,5-dimethylphenyl)-1-(3-methoxy-4-methylpent-3-en-2-yl)pyrazole is COC(=C(C)C)C(C)n1cc(-c2cc(C)c(C)cc2F)cn1.
What is the InChIKey of 4-(2-fluoro-4,5-dimethylphenyl)-1-(3-methoxy-4-methylpent-3-en-2-yl)pyrazole?
The InChIKey is IFFCRTPTVYVZHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN2O/c1-11(2)18(22-6)14(5)21-10-15(9-20-21)16-7-12(3)13(4)8-17(16)19/h7-10,14H,1-6H3.
What are the key properties of 4-(2-fluoro-4,5-dimethylphenyl)-1-(3-methoxy-4-methylpent-3-en-2-yl)pyrazole?
4-(2-fluoro-4,5-dimethylphenyl)-1-(3-methoxy-4-methylpent-3-en-2-yl)pyrazole has a molecular weight of 302.39 g/mol, XLogP of 4.81, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluoro-4,5-dimethylphenyl)-1-(3-methoxy-4-methylpent-3-en-2-yl)pyrazole is sourced from PubChem (CID 70995991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).