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

C23H21BrF4N2 — CID 71235219

IUPAC1-[(3-bromophenyl)methyl]-3-[(Z)-1-fluoro-2-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]ethenyl]-5-methylpyrazole
SMILESCc1cc(/C(F)=C/c2ccc(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/b20-13-
InChIKeySDGYCDWSVTYMMD-MOSHPQCFSA-N
MW481.33 g/mol
LogP7.31
Rot. Bonds5

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

1-[(3-bromophenyl)methyl]-3-[(Z)-1-fluoro-2-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]ethenyl]-5-methylpyrazole (PubChem CID 71235219) has the molecular formula C23H21BrF4N2 and a molecular weight of 481.33 g/mol. Its IUPAC name is 1-[(3-bromophenyl)methyl]-3-[(Z)-1-fluoro-2-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]ethenyl]-5-methylpyrazole.

Molecular Properties

Compound Name1-[(3-bromophenyl)methyl]-3-[(Z)-1-fluoro-2-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]ethenyl]-5-methylpyrazole
PubChem CID71235219
Molecular FormulaC23H21BrF4N2
Molecular Weight481.33 g/mol
Exact Mass480.08
IUPAC Name1-[(3-bromophenyl)methyl]-3-[(Z)-1-fluoro-2-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]ethenyl]-5-methylpyrazole
SMILESCc1cc(/C(F)=C/c2ccc(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/b20-13-
InChIKeySDGYCDWSVTYMMD-MOSHPQCFSA-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-[(Z)-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-[(Z)-1-fluoro-2-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]ethenyl]-5-methylpyrazole (CID 71235219) is 1-[(3-bromophenyl)methyl]-3-[(Z)-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-[(Z)-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-[(Z)-1-fluoro-2-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]ethenyl]-5-methylpyrazole is Cc1cc(/C(F)=C/c2ccc(C(C)(C)C(F)(F)F)cc2)nn1Cc1cccc(Br)c1.
What is the InChIKey of 1-[(3-bromophenyl)methyl]-3-[(Z)-1-fluoro-2-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]ethenyl]-5-methylpyrazole?
The InChIKey is SDGYCDWSVTYMMD-MOSHPQCFSA-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/b20-13-.
What are the key properties of 1-[(3-bromophenyl)methyl]-3-[(Z)-1-fluoro-2-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]ethenyl]-5-methylpyrazole?
1-[(3-bromophenyl)methyl]-3-[(Z)-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-[(Z)-1-fluoro-2-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]ethenyl]-5-methylpyrazole is sourced from PubChem (CID 71235219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).