5-(2-bromo-5-methoxy-6-methylcyclohexa-1,3-dien-1-yl)-3-(4-fluorophenyl)-1H-pyrazole

C17H16BrFN2O — CID 134462681

IUPAC5-(2-bromo-5-methoxy-6-methylcyclohexa-1,3-dien-1-yl)-3-(4-fluorophenyl)-1H-pyrazole
SMILESCOC1C=CC(Br)=C(c2cc(-c3ccc(F)cc3)n[nH]2)C1C
InChIInChI=1S/C17H16BrFN2O/c1-10-16(22-2)8-7-13(18)17(10)15-9-14(20-21-15)11-3-5-12(19)6-4-11/h3-10,16H,1-2H3,(H,20,21)
InChIKeyZALDSAZJAZIEJN-UHFFFAOYSA-N
MW363.23 g/mol
LogP4.54
Rot. Bonds3

About 5-(2-bromo-5-methoxy-6-methylcyclohexa-1,3-dien-1-yl)-3-(4-fluorophenyl)-1H-pyrazole

5-(2-bromo-5-methoxy-6-methylcyclohexa-1,3-dien-1-yl)-3-(4-fluorophenyl)-1H-pyrazole (PubChem CID 134462681) has the molecular formula C17H16BrFN2O and a molecular weight of 363.23 g/mol. Its IUPAC name is 5-(2-bromo-5-methoxy-6-methylcyclohexa-1,3-dien-1-yl)-3-(4-fluorophenyl)-1H-pyrazole.

Molecular Properties

Compound Name5-(2-bromo-5-methoxy-6-methylcyclohexa-1,3-dien-1-yl)-3-(4-fluorophenyl)-1H-pyrazole
PubChem CID134462681
Molecular FormulaC17H16BrFN2O
Molecular Weight363.23 g/mol
Exact Mass362.04
IUPAC Name5-(2-bromo-5-methoxy-6-methylcyclohexa-1,3-dien-1-yl)-3-(4-fluorophenyl)-1H-pyrazole
SMILESCOC1C=CC(Br)=C(c2cc(-c3ccc(F)cc3)n[nH]2)C1C
InChIInChI=1S/C17H16BrFN2O/c1-10-16(22-2)8-7-13(18)17(10)15-9-14(20-21-15)11-3-5-12(19)6-4-11/h3-10,16H,1-2H3,(H,20,21)
InChIKeyZALDSAZJAZIEJN-UHFFFAOYSA-N
XLogP4.54
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.23
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(2-bromo-5-methoxy-6-methylcyclohexa-1,3-dien-1-yl)-3-(4-fluorophenyl)-1H-pyrazole?
The IUPAC name of 5-(2-bromo-5-methoxy-6-methylcyclohexa-1,3-dien-1-yl)-3-(4-fluorophenyl)-1H-pyrazole (CID 134462681) is 5-(2-bromo-5-methoxy-6-methylcyclohexa-1,3-dien-1-yl)-3-(4-fluorophenyl)-1H-pyrazole.
What is the SMILES notation for 5-(2-bromo-5-methoxy-6-methylcyclohexa-1,3-dien-1-yl)-3-(4-fluorophenyl)-1H-pyrazole?
The canonical SMILES for 5-(2-bromo-5-methoxy-6-methylcyclohexa-1,3-dien-1-yl)-3-(4-fluorophenyl)-1H-pyrazole is COC1C=CC(Br)=C(c2cc(-c3ccc(F)cc3)n[nH]2)C1C.
What is the InChIKey of 5-(2-bromo-5-methoxy-6-methylcyclohexa-1,3-dien-1-yl)-3-(4-fluorophenyl)-1H-pyrazole?
The InChIKey is ZALDSAZJAZIEJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrFN2O/c1-10-16(22-2)8-7-13(18)17(10)15-9-14(20-21-15)11-3-5-12(19)6-4-11/h3-10,16H,1-2H3,(H,20,21).
What are the key properties of 5-(2-bromo-5-methoxy-6-methylcyclohexa-1,3-dien-1-yl)-3-(4-fluorophenyl)-1H-pyrazole?
5-(2-bromo-5-methoxy-6-methylcyclohexa-1,3-dien-1-yl)-3-(4-fluorophenyl)-1H-pyrazole has a molecular weight of 363.23 g/mol, XLogP of 4.54, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-bromo-5-methoxy-6-methylcyclohexa-1,3-dien-1-yl)-3-(4-fluorophenyl)-1H-pyrazole is sourced from PubChem (CID 134462681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).