1-[3-[1-(4-bromophenyl)-3-(4-methylphenyl)pyrazol-4-yl]-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone

C27H23BrN4O — CID 118734053

IUPAC1-[3-[1-(4-bromophenyl)-3-(4-methylphenyl)pyrazol-4-yl]-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
SMILESCC(=O)N1N=C(c2ccccc2)CC1c1cn(-c2ccc(Br)cc2)nc1-c1ccc(C)cc1
InChIInChI=1S/C27H23BrN4O/c1-18-8-10-21(11-9-18)27-24(17-31(30-27)23-14-12-22(28)13-15-23)26-16-25(29-32(26)19(2)33)20-6-4-3-5-7-20/h3-15,17,26H,16H2,1-2H3
InChIKeyHBOBPPBPOCYUIH-UHFFFAOYSA-N
MW499.41 g/mol
LogP6.31
Rot. Bonds4

About 1-[3-[1-(4-bromophenyl)-3-(4-methylphenyl)pyrazol-4-yl]-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone

1-[3-[1-(4-bromophenyl)-3-(4-methylphenyl)pyrazol-4-yl]-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 118734053) has the molecular formula C27H23BrN4O and a molecular weight of 499.41 g/mol. Its IUPAC name is 1-[3-[1-(4-bromophenyl)-3-(4-methylphenyl)pyrazol-4-yl]-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name1-[3-[1-(4-bromophenyl)-3-(4-methylphenyl)pyrazol-4-yl]-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID118734053
Molecular FormulaC27H23BrN4O
Molecular Weight499.41 g/mol
Exact Mass498.11
IUPAC Name1-[3-[1-(4-bromophenyl)-3-(4-methylphenyl)pyrazol-4-yl]-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
SMILESCC(=O)N1N=C(c2ccccc2)CC1c1cn(-c2ccc(Br)cc2)nc1-c1ccc(C)cc1
InChIInChI=1S/C27H23BrN4O/c1-18-8-10-21(11-9-18)27-24(17-31(30-27)23-14-12-22(28)13-15-23)26-16-25(29-32(26)19(2)33)20-6-4-3-5-7-20/h3-15,17,26H,16H2,1-2H3
InChIKeyHBOBPPBPOCYUIH-UHFFFAOYSA-N
XLogP6.31
TPSA50.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.41
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[1-(4-bromophenyl)-3-(4-methylphenyl)pyrazol-4-yl]-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 1-[3-[1-(4-bromophenyl)-3-(4-methylphenyl)pyrazol-4-yl]-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone (CID 118734053) is 1-[3-[1-(4-bromophenyl)-3-(4-methylphenyl)pyrazol-4-yl]-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 1-[3-[1-(4-bromophenyl)-3-(4-methylphenyl)pyrazol-4-yl]-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 1-[3-[1-(4-bromophenyl)-3-(4-methylphenyl)pyrazol-4-yl]-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone is CC(=O)N1N=C(c2ccccc2)CC1c1cn(-c2ccc(Br)cc2)nc1-c1ccc(C)cc1.
What is the InChIKey of 1-[3-[1-(4-bromophenyl)-3-(4-methylphenyl)pyrazol-4-yl]-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is HBOBPPBPOCYUIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23BrN4O/c1-18-8-10-21(11-9-18)27-24(17-31(30-27)23-14-12-22(28)13-15-23)26-16-25(29-32(26)19(2)33)20-6-4-3-5-7-20/h3-15,17,26H,16H2,1-2H3.
What are the key properties of 1-[3-[1-(4-bromophenyl)-3-(4-methylphenyl)pyrazol-4-yl]-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone?
1-[3-[1-(4-bromophenyl)-3-(4-methylphenyl)pyrazol-4-yl]-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 499.41 g/mol, XLogP of 6.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[1-(4-bromophenyl)-3-(4-methylphenyl)pyrazol-4-yl]-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 118734053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).