1-[3-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone

C26H20BrFN4O — CID 71600721

IUPAC1-[3-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCC(=O)N1N=C(c2ccc(F)cc2)CC1c1cn(-c2ccccc2)nc1-c1ccc(Br)cc1
InChIInChI=1S/C26H20BrFN4O/c1-17(33)32-25(15-24(29-32)18-9-13-21(28)14-10-18)23-16-31(22-5-3-2-4-6-22)30-26(23)19-7-11-20(27)12-8-19/h2-14,16,25H,15H2,1H3
InChIKeyRFWJDTHHCBSGCE-UHFFFAOYSA-N
MW503.38 g/mol
LogP6.14
Rot. Bonds4

About 1-[3-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone

1-[3-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 71600721) has the molecular formula C26H20BrFN4O and a molecular weight of 503.38 g/mol. Its IUPAC name is 1-[3-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name1-[3-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID71600721
Molecular FormulaC26H20BrFN4O
Molecular Weight503.38 g/mol
Exact Mass502.08
IUPAC Name1-[3-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCC(=O)N1N=C(c2ccc(F)cc2)CC1c1cn(-c2ccccc2)nc1-c1ccc(Br)cc1
InChIInChI=1S/C26H20BrFN4O/c1-17(33)32-25(15-24(29-32)18-9-13-21(28)14-10-18)23-16-31(22-5-3-2-4-6-22)30-26(23)19-7-11-20(27)12-8-19/h2-14,16,25H,15H2,1H3
InChIKeyRFWJDTHHCBSGCE-UHFFFAOYSA-N
XLogP6.14
TPSA50.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.38
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 1-[3-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone (CID 71600721) is 1-[3-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 1-[3-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 1-[3-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone is CC(=O)N1N=C(c2ccc(F)cc2)CC1c1cn(-c2ccccc2)nc1-c1ccc(Br)cc1.
What is the InChIKey of 1-[3-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is RFWJDTHHCBSGCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20BrFN4O/c1-17(33)32-25(15-24(29-32)18-9-13-21(28)14-10-18)23-16-31(22-5-3-2-4-6-22)30-26(23)19-7-11-20(27)12-8-19/h2-14,16,25H,15H2,1H3.
What are the key properties of 1-[3-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone?
1-[3-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 503.38 g/mol, XLogP of 6.14, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 71600721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).