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

C26H21BrN4O — CID 3095073

IUPAC1-[5-(4-bromophenyl)-3-(1,3-diphenylpyrazol-4-yl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCC(=O)N1N=C(c2ccc(Br)cc2)CC1c1cn(-c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C26H21BrN4O/c1-18(32)31-25(16-24(28-31)19-12-14-21(27)15-13-19)23-17-30(22-10-6-3-7-11-22)29-26(23)20-8-4-2-5-9-20/h2-15,17,25H,16H2,1H3
InChIKeyOLYHVFVLKCHXHL-UHFFFAOYSA-N
MW485.39 g/mol
LogP6.00
Rot. Bonds4

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

1-[5-(4-bromophenyl)-3-(1,3-diphenylpyrazol-4-yl)-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 3095073) has the molecular formula C26H21BrN4O and a molecular weight of 485.39 g/mol. Its IUPAC name is 1-[5-(4-bromophenyl)-3-(1,3-diphenylpyrazol-4-yl)-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name1-[5-(4-bromophenyl)-3-(1,3-diphenylpyrazol-4-yl)-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID3095073
Molecular FormulaC26H21BrN4O
Molecular Weight485.39 g/mol
Exact Mass484.09
IUPAC Name1-[5-(4-bromophenyl)-3-(1,3-diphenylpyrazol-4-yl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCC(=O)N1N=C(c2ccc(Br)cc2)CC1c1cn(-c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C26H21BrN4O/c1-18(32)31-25(16-24(28-31)19-12-14-21(27)15-13-19)23-17-30(22-10-6-3-7-11-22)29-26(23)20-8-4-2-5-9-20/h2-15,17,25H,16H2,1H3
InChIKeyOLYHVFVLKCHXHL-UHFFFAOYSA-N
XLogP6.00
TPSA50.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.39
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-bromophenyl)-3-(1,3-diphenylpyrazol-4-yl)-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 1-[5-(4-bromophenyl)-3-(1,3-diphenylpyrazol-4-yl)-3,4-dihydropyrazol-2-yl]ethanone (CID 3095073) is 1-[5-(4-bromophenyl)-3-(1,3-diphenylpyrazol-4-yl)-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 1-[5-(4-bromophenyl)-3-(1,3-diphenylpyrazol-4-yl)-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 1-[5-(4-bromophenyl)-3-(1,3-diphenylpyrazol-4-yl)-3,4-dihydropyrazol-2-yl]ethanone is CC(=O)N1N=C(c2ccc(Br)cc2)CC1c1cn(-c2ccccc2)nc1-c1ccccc1.
What is the InChIKey of 1-[5-(4-bromophenyl)-3-(1,3-diphenylpyrazol-4-yl)-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is OLYHVFVLKCHXHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21BrN4O/c1-18(32)31-25(16-24(28-31)19-12-14-21(27)15-13-19)23-17-30(22-10-6-3-7-11-22)29-26(23)20-8-4-2-5-9-20/h2-15,17,25H,16H2,1H3.
What are the key properties of 1-[5-(4-bromophenyl)-3-(1,3-diphenylpyrazol-4-yl)-3,4-dihydropyrazol-2-yl]ethanone?
1-[5-(4-bromophenyl)-3-(1,3-diphenylpyrazol-4-yl)-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 485.39 g/mol, XLogP of 6.00, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-bromophenyl)-3-(1,3-diphenylpyrazol-4-yl)-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 3095073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).