4-(bromomethyl)-5-(5,5-dimethylcyclopenten-1-yl)-1-(2-fluoro-5-methoxyphenyl)pyrazole

C18H20BrFN2O — CID 126567352

IUPAC4-(bromomethyl)-5-(5,5-dimethylcyclopenten-1-yl)-1-(2-fluoro-5-methoxyphenyl)pyrazole
SMILESCOc1ccc(F)c(-n2ncc(CBr)c2C2=CCCC2(C)C)c1
InChIInChI=1S/C18H20BrFN2O/c1-18(2)8-4-5-14(18)17-12(10-19)11-21-22(17)16-9-13(23-3)6-7-15(16)20/h5-7,9,11H,4,8,10H2,1-3H3
InChIKeyISGJGRRJQJGHNC-UHFFFAOYSA-N
MW379.27 g/mol
LogP5.12
Rot. Bonds4

About 4-(bromomethyl)-5-(5,5-dimethylcyclopenten-1-yl)-1-(2-fluoro-5-methoxyphenyl)pyrazole

4-(bromomethyl)-5-(5,5-dimethylcyclopenten-1-yl)-1-(2-fluoro-5-methoxyphenyl)pyrazole (PubChem CID 126567352) has the molecular formula C18H20BrFN2O and a molecular weight of 379.27 g/mol. Its IUPAC name is 4-(bromomethyl)-5-(5,5-dimethylcyclopenten-1-yl)-1-(2-fluoro-5-methoxyphenyl)pyrazole.

Molecular Properties

Compound Name4-(bromomethyl)-5-(5,5-dimethylcyclopenten-1-yl)-1-(2-fluoro-5-methoxyphenyl)pyrazole
PubChem CID126567352
Molecular FormulaC18H20BrFN2O
Molecular Weight379.27 g/mol
Exact Mass378.07
IUPAC Name4-(bromomethyl)-5-(5,5-dimethylcyclopenten-1-yl)-1-(2-fluoro-5-methoxyphenyl)pyrazole
SMILESCOc1ccc(F)c(-n2ncc(CBr)c2C2=CCCC2(C)C)c1
InChIInChI=1S/C18H20BrFN2O/c1-18(2)8-4-5-14(18)17-12(10-19)11-21-22(17)16-9-13(23-3)6-7-15(16)20/h5-7,9,11H,4,8,10H2,1-3H3
InChIKeyISGJGRRJQJGHNC-UHFFFAOYSA-N
XLogP5.12
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.27
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-(5,5-dimethylcyclopenten-1-yl)-1-(2-fluoro-5-methoxyphenyl)pyrazole-4-carboxylate
CID 126567514
(3S)-3-cyclopropyl-3-[3-[[5-(5,5-dimethylcyclopenten-1-yl)-1-(2-fluoro-5-methoxyphenyl)pyrazol-4-yl]methoxy]phenyl]propanoic acid
CID 126567407
[5-(5,5-dimethylcyclopenten-1-yl)-1-(2-fluoro-5-methoxyphenyl)imidazol-4-yl]methanol
CID 126567428
4-(bromomethyl)-5-cyclopropyl-1-(2-fluoro-5-methoxyphenyl)pyrazole
CID 126567478
5-bromo-4-(chloromethyl)-1-(2-fluoro-5-methoxyphenyl)pyrazole
CID 126567418
2-[4-(bromomethyl)-2-(5,5-dimethylcyclopenten-1-yl)phenyl]-1-fluoro-4-methoxybenzene;[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methanol
CID 158825208
4-(5,5-dimethylcyclopenten-1-yl)-3-(2-fluoro-5-methoxyphenyl)-1,2-oxazole-5-carbaldehyde
CID 126567459
4-(bromomethyl)-5-(difluoromethyl)-1-(3-methoxyphenyl)pyrazole
CID 114799005
4-bromo-5-(chloromethyl)-3-(2-fluoro-5-methoxyphenyl)-1,2-dihydrotriazole
CID 126585517
4-(bromomethyl)-5-ethyl-1-(4-methoxyphenyl)pyrazole
CID 66439466
5-cyclopropyl-4-[2-[3-(1-cyclopropylpropyl)phenyl]ethyl]-1-(2-fluoro-5-methoxyphenyl)pyrazole
CID 126586035
3-[[3-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]methyl]-1,2-oxazole
CID 143788584

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-5-(5,5-dimethylcyclopenten-1-yl)-1-(2-fluoro-5-methoxyphenyl)pyrazole?
The IUPAC name of 4-(bromomethyl)-5-(5,5-dimethylcyclopenten-1-yl)-1-(2-fluoro-5-methoxyphenyl)pyrazole (CID 126567352) is 4-(bromomethyl)-5-(5,5-dimethylcyclopenten-1-yl)-1-(2-fluoro-5-methoxyphenyl)pyrazole.
What is the SMILES notation for 4-(bromomethyl)-5-(5,5-dimethylcyclopenten-1-yl)-1-(2-fluoro-5-methoxyphenyl)pyrazole?
The canonical SMILES for 4-(bromomethyl)-5-(5,5-dimethylcyclopenten-1-yl)-1-(2-fluoro-5-methoxyphenyl)pyrazole is COc1ccc(F)c(-n2ncc(CBr)c2C2=CCCC2(C)C)c1.
What is the InChIKey of 4-(bromomethyl)-5-(5,5-dimethylcyclopenten-1-yl)-1-(2-fluoro-5-methoxyphenyl)pyrazole?
The InChIKey is ISGJGRRJQJGHNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrFN2O/c1-18(2)8-4-5-14(18)17-12(10-19)11-21-22(17)16-9-13(23-3)6-7-15(16)20/h5-7,9,11H,4,8,10H2,1-3H3.
What are the key properties of 4-(bromomethyl)-5-(5,5-dimethylcyclopenten-1-yl)-1-(2-fluoro-5-methoxyphenyl)pyrazole?
4-(bromomethyl)-5-(5,5-dimethylcyclopenten-1-yl)-1-(2-fluoro-5-methoxyphenyl)pyrazole has a molecular weight of 379.27 g/mol, XLogP of 5.12, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-5-(5,5-dimethylcyclopenten-1-yl)-1-(2-fluoro-5-methoxyphenyl)pyrazole is sourced from PubChem (CID 126567352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).