1-[(3-bromo-5-fluorophenyl)methyl]-3-methylpyrazole

C11H10BrFN2 — CID 79702175

IUPAC1-[(3-bromo-5-fluorophenyl)methyl]-3-methylpyrazole
SMILESCc1ccn(Cc2cc(F)cc(Br)c2)n1
InChIInChI=1S/C11H10BrFN2/c1-8-2-3-15(14-8)7-9-4-10(12)6-11(13)5-9/h2-6H,7H2,1H3
InChIKeyPEKRSPDLHCJRNN-UHFFFAOYSA-N
MW269.12 g/mol
LogP3.14
Rot. Bonds2

About 1-[(3-bromo-5-fluorophenyl)methyl]-3-methylpyrazole

1-[(3-bromo-5-fluorophenyl)methyl]-3-methylpyrazole (PubChem CID 79702175) has the molecular formula C11H10BrFN2 and a molecular weight of 269.12 g/mol. Its IUPAC name is 1-[(3-bromo-5-fluorophenyl)methyl]-3-methylpyrazole.

Molecular Properties

Compound Name1-[(3-bromo-5-fluorophenyl)methyl]-3-methylpyrazole
PubChem CID79702175
Molecular FormulaC11H10BrFN2
Molecular Weight269.12 g/mol
Exact Mass268.00
IUPAC Name1-[(3-bromo-5-fluorophenyl)methyl]-3-methylpyrazole
SMILESCc1ccn(Cc2cc(F)cc(Br)c2)n1
InChIInChI=1S/C11H10BrFN2/c1-8-2-3-15(14-8)7-9-4-10(12)6-11(13)5-9/h2-6H,7H2,1H3
InChIKeyPEKRSPDLHCJRNN-UHFFFAOYSA-N
XLogP3.14
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.12
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-5-fluorophenyl)methyl]-3-methylpyrazole?
The IUPAC name of 1-[(3-bromo-5-fluorophenyl)methyl]-3-methylpyrazole (CID 79702175) is 1-[(3-bromo-5-fluorophenyl)methyl]-3-methylpyrazole.
What is the SMILES notation for 1-[(3-bromo-5-fluorophenyl)methyl]-3-methylpyrazole?
The canonical SMILES for 1-[(3-bromo-5-fluorophenyl)methyl]-3-methylpyrazole is Cc1ccn(Cc2cc(F)cc(Br)c2)n1.
What is the InChIKey of 1-[(3-bromo-5-fluorophenyl)methyl]-3-methylpyrazole?
The InChIKey is PEKRSPDLHCJRNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrFN2/c1-8-2-3-15(14-8)7-9-4-10(12)6-11(13)5-9/h2-6H,7H2,1H3.
What are the key properties of 1-[(3-bromo-5-fluorophenyl)methyl]-3-methylpyrazole?
1-[(3-bromo-5-fluorophenyl)methyl]-3-methylpyrazole has a molecular weight of 269.12 g/mol, XLogP of 3.14, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-5-fluorophenyl)methyl]-3-methylpyrazole is sourced from PubChem (CID 79702175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).