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

C28H26N4O — CID 3653282

IUPAC1-[5-(4-methylphenyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-2-yl]ethanone
SMILESCC(=O)N1N=C(c2ccc(C)cc2)CC1c1cn(-c2ccccc2)nc1-c1ccc(C)cc1
InChIInChI=1S/C28H26N4O/c1-19-9-13-22(14-10-19)26-17-27(32(29-26)21(3)33)25-18-31(24-7-5-4-6-8-24)30-28(25)23-15-11-20(2)12-16-23/h4-16,18,27H,17H2,1-3H3
InChIKeyKBWJURRELOLCCV-UHFFFAOYSA-N
MW434.54 g/mol
LogP5.85
Rot. Bonds4

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

1-[5-(4-methylphenyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 3653282) has the molecular formula C28H26N4O and a molecular weight of 434.54 g/mol. Its IUPAC name is 1-[5-(4-methylphenyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name1-[5-(4-methylphenyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID3653282
Molecular FormulaC28H26N4O
Molecular Weight434.54 g/mol
Exact Mass434.21
IUPAC Name1-[5-(4-methylphenyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-2-yl]ethanone
SMILESCC(=O)N1N=C(c2ccc(C)cc2)CC1c1cn(-c2ccccc2)nc1-c1ccc(C)cc1
InChIInChI=1S/C28H26N4O/c1-19-9-13-22(14-10-19)26-17-27(32(29-26)21(3)33)25-18-31(24-7-5-4-6-8-24)30-28(25)23-15-11-20(2)12-16-23/h4-16,18,27H,17H2,1-3H3
InChIKeyKBWJURRELOLCCV-UHFFFAOYSA-N
XLogP5.85
TPSA50.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.54
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3S)-5-(4-methylphenyl)-3-(1-phenyl-3-thiophen-3-ylpyrazol-4-yl)-3,4-dihydropyrazol-2-yl]ethanone
CID 95277385
1-[3-[3-(5-bromothiophen-2-yl)-1-phenylpyrazol-4-yl]-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 3008764
1-[5-(4-fluorophenyl)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-2-yl]ethanone
CID 71600723
1-[(3S)-5-(2-hydroxyphenyl)-3-[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-2-yl]ethanone
CID 136759932
1-[(3R)-5-(3-hydroxyphenyl)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-2-yl]ethanone
CID 40804337
1-[(3S)-5-(3-hydroxyphenyl)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-2-yl]ethanone
CID 40804336
(5-bromofuran-2-yl)-[(3R)-5-(4-bromophenyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-2-yl]methanone
CID 99667381
3-[5-(4-methylphenyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-2-yl]benzoic acid
CID 158065196
4-[(3S)-5-(4-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]-1,3-diphenylpyrazole
CID 40989243
[(3R)-5-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-2-yl]-phenylmethanone
CID 57392485
4-[(3S)-5-(4-bromophenyl)-3-(1,3-diphenylpyrazol-4-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 1123665
1-[(3R)-5-(4-methoxyphenyl)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-3,4-dihydropyrazol-2-yl]ethanone
CID 41062939

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-methylphenyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 1-[5-(4-methylphenyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-2-yl]ethanone (CID 3653282) is 1-[5-(4-methylphenyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 1-[5-(4-methylphenyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 1-[5-(4-methylphenyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-2-yl]ethanone is CC(=O)N1N=C(c2ccc(C)cc2)CC1c1cn(-c2ccccc2)nc1-c1ccc(C)cc1.
What is the InChIKey of 1-[5-(4-methylphenyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is KBWJURRELOLCCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O/c1-19-9-13-22(14-10-19)26-17-27(32(29-26)21(3)33)25-18-31(24-7-5-4-6-8-24)30-28(25)23-15-11-20(2)12-16-23/h4-16,18,27H,17H2,1-3H3.
What are the key properties of 1-[5-(4-methylphenyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-2-yl]ethanone?
1-[5-(4-methylphenyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 434.54 g/mol, XLogP of 5.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-methylphenyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 3653282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).