1-[(3-bromophenyl)methyl]-3-[1-fluoro-2-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]ethenyl]-5-methylpyrazole

C23H19BrF4N2 — CID 78043724

IUPAC1-[(3-bromophenyl)methyl]-3-[1-fluoro-2-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]ethenyl]-5-methylpyrazole
SMILESCc1cc(C(F)=Cc2ccc(C3(C(F)(F)F)CC3)cc2)nn1Cc1cccc(Br)c1
InChIInChI=1S/C23H19BrF4N2/c1-15-11-21(29-30(15)14-17-3-2-4-19(24)12-17)20(25)13-16-5-7-18(8-6-16)22(9-10-22)23(26,27)28/h2-8,11-13H,9-10,14H2,1H3
InChIKeyPGIVTXSJDDDEGD-UHFFFAOYSA-N
MW479.32 g/mol
LogP7.06
Rot. Bonds5

About 1-[(3-bromophenyl)methyl]-3-[1-fluoro-2-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]ethenyl]-5-methylpyrazole

1-[(3-bromophenyl)methyl]-3-[1-fluoro-2-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]ethenyl]-5-methylpyrazole (PubChem CID 78043724) has the molecular formula C23H19BrF4N2 and a molecular weight of 479.32 g/mol. Its IUPAC name is 1-[(3-bromophenyl)methyl]-3-[1-fluoro-2-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]ethenyl]-5-methylpyrazole.

Molecular Properties

Compound Name1-[(3-bromophenyl)methyl]-3-[1-fluoro-2-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]ethenyl]-5-methylpyrazole
PubChem CID78043724
Molecular FormulaC23H19BrF4N2
Molecular Weight479.32 g/mol
Exact Mass478.07
IUPAC Name1-[(3-bromophenyl)methyl]-3-[1-fluoro-2-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]ethenyl]-5-methylpyrazole
SMILESCc1cc(C(F)=Cc2ccc(C3(C(F)(F)F)CC3)cc2)nn1Cc1cccc(Br)c1
InChIInChI=1S/C23H19BrF4N2/c1-15-11-21(29-30(15)14-17-3-2-4-19(24)12-17)20(25)13-16-5-7-18(8-6-16)22(9-10-22)23(26,27)28/h2-8,11-13H,9-10,14H2,1H3
InChIKeyPGIVTXSJDDDEGD-UHFFFAOYSA-N
XLogP7.06
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.32
LogP ≤ 57.06
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-(trifluoromethyl)cyclopropyl]phenyl]ethenyl]-5-methylpyrazole?
The IUPAC name of 1-[(3-bromophenyl)methyl]-3-[1-fluoro-2-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]ethenyl]-5-methylpyrazole (CID 78043724) is 1-[(3-bromophenyl)methyl]-3-[1-fluoro-2-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]ethenyl]-5-methylpyrazole.
What is the SMILES notation for 1-[(3-bromophenyl)methyl]-3-[1-fluoro-2-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]ethenyl]-5-methylpyrazole?
The canonical SMILES for 1-[(3-bromophenyl)methyl]-3-[1-fluoro-2-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]ethenyl]-5-methylpyrazole is Cc1cc(C(F)=Cc2ccc(C3(C(F)(F)F)CC3)cc2)nn1Cc1cccc(Br)c1.
What is the InChIKey of 1-[(3-bromophenyl)methyl]-3-[1-fluoro-2-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]ethenyl]-5-methylpyrazole?
The InChIKey is PGIVTXSJDDDEGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BrF4N2/c1-15-11-21(29-30(15)14-17-3-2-4-19(24)12-17)20(25)13-16-5-7-18(8-6-16)22(9-10-22)23(26,27)28/h2-8,11-13H,9-10,14H2,1H3.
What are the key properties of 1-[(3-bromophenyl)methyl]-3-[1-fluoro-2-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]ethenyl]-5-methylpyrazole?
1-[(3-bromophenyl)methyl]-3-[1-fluoro-2-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]ethenyl]-5-methylpyrazole has a molecular weight of 479.32 g/mol, XLogP of 7.06, 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-(trifluoromethyl)cyclopropyl]phenyl]ethenyl]-5-methylpyrazole is sourced from PubChem (CID 78043724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).