1-[(5-bromo-2-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole

C12H10BrF3N2O — CID 54982410

IUPAC1-[(5-bromo-2-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole
SMILESCOc1ccc(Br)cc1Cn1ccc(C(F)(F)F)n1
InChIInChI=1S/C12H10BrF3N2O/c1-19-10-3-2-9(13)6-8(10)7-18-5-4-11(17-18)12(14,15)16/h2-6H,7H2,1H3
InChIKeySALJLDUBFLJNQR-UHFFFAOYSA-N
MW335.12 g/mol
LogP3.72
Rot. Bonds3

About 1-[(5-bromo-2-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole

1-[(5-bromo-2-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole (PubChem CID 54982410) has the molecular formula C12H10BrF3N2O and a molecular weight of 335.12 g/mol. Its IUPAC name is 1-[(5-bromo-2-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name1-[(5-bromo-2-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole
PubChem CID54982410
Molecular FormulaC12H10BrF3N2O
Molecular Weight335.12 g/mol
Exact Mass333.99
IUPAC Name1-[(5-bromo-2-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole
SMILESCOc1ccc(Br)cc1Cn1ccc(C(F)(F)F)n1
InChIInChI=1S/C12H10BrF3N2O/c1-19-10-3-2-9(13)6-8(10)7-18-5-4-11(17-18)12(14,15)16/h2-6H,7H2,1H3
InChIKeySALJLDUBFLJNQR-UHFFFAOYSA-N
XLogP3.72
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.12
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-2-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole?
The IUPAC name of 1-[(5-bromo-2-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole (CID 54982410) is 1-[(5-bromo-2-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 1-[(5-bromo-2-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 1-[(5-bromo-2-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole is COc1ccc(Br)cc1Cn1ccc(C(F)(F)F)n1.
What is the InChIKey of 1-[(5-bromo-2-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole?
The InChIKey is SALJLDUBFLJNQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrF3N2O/c1-19-10-3-2-9(13)6-8(10)7-18-5-4-11(17-18)12(14,15)16/h2-6H,7H2,1H3.
What are the key properties of 1-[(5-bromo-2-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole?
1-[(5-bromo-2-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole has a molecular weight of 335.12 g/mol, XLogP of 3.72, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-2-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 54982410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).