1-[(3-bromophenyl)methyl]-3-[1-fluoro-2-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]ethenyl]-5-methylpyrazole

C23H21BrF4N2 — CID 78043714

IUPAC1-[(3-bromophenyl)methyl]-3-[1-fluoro-2-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]ethenyl]-5-methylpyrazole
SMILESCc1cc(C(F)=Cc2ccc(C(C)(C)C(F)(F)F)cc2)nn1Cc1cccc(Br)c1
InChIInChI=1S/C23H21BrF4N2/c1-15-11-21(29-30(15)14-17-5-4-6-19(24)12-17)20(25)13-16-7-9-18(10-8-16)22(2,3)23(26,27)28/h4-13H,14H2,1-3H3
InChIKeySDGYCDWSVTYMMD-UHFFFAOYSA-N
MW481.33 g/mol
LogP7.31
Rot. Bonds5

About 1-[(3-bromophenyl)methyl]-3-[1-fluoro-2-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]ethenyl]-5-methylpyrazole

1-[(3-bromophenyl)methyl]-3-[1-fluoro-2-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]ethenyl]-5-methylpyrazole (PubChem CID 78043714) has the molecular formula C23H21BrF4N2 and a molecular weight of 481.33 g/mol. Its IUPAC name is 1-[(3-bromophenyl)methyl]-3-[1-fluoro-2-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]ethenyl]-5-methylpyrazole.

Molecular Properties

Compound Name1-[(3-bromophenyl)methyl]-3-[1-fluoro-2-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]ethenyl]-5-methylpyrazole
PubChem CID78043714
Molecular FormulaC23H21BrF4N2
Molecular Weight481.33 g/mol
Exact Mass480.08
IUPAC Name1-[(3-bromophenyl)methyl]-3-[1-fluoro-2-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]ethenyl]-5-methylpyrazole
SMILESCc1cc(C(F)=Cc2ccc(C(C)(C)C(F)(F)F)cc2)nn1Cc1cccc(Br)c1
InChIInChI=1S/C23H21BrF4N2/c1-15-11-21(29-30(15)14-17-5-4-6-19(24)12-17)20(25)13-16-7-9-18(10-8-16)22(2,3)23(26,27)28/h4-13H,14H2,1-3H3
InChIKeySDGYCDWSVTYMMD-UHFFFAOYSA-N
XLogP7.31
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.33
LogP ≤ 57.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromophenyl)methyl]-3-[1-fluoro-2-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]ethenyl]-5-methylpyrazole?
The IUPAC name of 1-[(3-bromophenyl)methyl]-3-[1-fluoro-2-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]ethenyl]-5-methylpyrazole (CID 78043714) is 1-[(3-bromophenyl)methyl]-3-[1-fluoro-2-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]ethenyl]-5-methylpyrazole.
What is the SMILES notation for 1-[(3-bromophenyl)methyl]-3-[1-fluoro-2-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]ethenyl]-5-methylpyrazole?
The canonical SMILES for 1-[(3-bromophenyl)methyl]-3-[1-fluoro-2-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]ethenyl]-5-methylpyrazole is Cc1cc(C(F)=Cc2ccc(C(C)(C)C(F)(F)F)cc2)nn1Cc1cccc(Br)c1.
What is the InChIKey of 1-[(3-bromophenyl)methyl]-3-[1-fluoro-2-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]ethenyl]-5-methylpyrazole?
The InChIKey is SDGYCDWSVTYMMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrF4N2/c1-15-11-21(29-30(15)14-17-5-4-6-19(24)12-17)20(25)13-16-7-9-18(10-8-16)22(2,3)23(26,27)28/h4-13H,14H2,1-3H3.
What are the key properties of 1-[(3-bromophenyl)methyl]-3-[1-fluoro-2-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]ethenyl]-5-methylpyrazole?
1-[(3-bromophenyl)methyl]-3-[1-fluoro-2-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]ethenyl]-5-methylpyrazole has a molecular weight of 481.33 g/mol, XLogP of 7.31, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromophenyl)methyl]-3-[1-fluoro-2-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]ethenyl]-5-methylpyrazole is sourced from PubChem (CID 78043714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).