4-[(3S)-5-(4-bromophenyl)-3-(1,3-diphenylpyrazol-4-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid

C28H23BrN4O3 — CID 1123665

IUPAC4-[(3S)-5-(4-bromophenyl)-3-(1,3-diphenylpyrazol-4-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N1N=C(c2ccc(Br)cc2)C[C@H]1c1cn(-c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C28H23BrN4O3/c29-21-13-11-19(12-14-21)24-17-25(33(30-24)26(34)15-16-27(35)36)23-18-32(22-9-5-2-6-10-22)31-28(23)20-7-3-1-4-8-20/h1-14,18,25H,15-17H2,(H,35,36)/t25-/m0/s1
InChIKeyFWOZRBHOQARBNC-VWLOTQADSA-N
MW543.42 g/mol
LogP5.84
Rot. Bonds7

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

4-[(3S)-5-(4-bromophenyl)-3-(1,3-diphenylpyrazol-4-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid (PubChem CID 1123665) has the molecular formula C28H23BrN4O3 and a molecular weight of 543.42 g/mol. Its IUPAC name is 4-[(3S)-5-(4-bromophenyl)-3-(1,3-diphenylpyrazol-4-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(3S)-5-(4-bromophenyl)-3-(1,3-diphenylpyrazol-4-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
PubChem CID1123665
Molecular FormulaC28H23BrN4O3
Molecular Weight543.42 g/mol
Exact Mass542.10
IUPAC Name4-[(3S)-5-(4-bromophenyl)-3-(1,3-diphenylpyrazol-4-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N1N=C(c2ccc(Br)cc2)C[C@H]1c1cn(-c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C28H23BrN4O3/c29-21-13-11-19(12-14-21)24-17-25(33(30-24)26(34)15-16-27(35)36)23-18-32(22-9-5-2-6-10-22)31-28(23)20-7-3-1-4-8-20/h1-14,18,25H,15-17H2,(H,35,36)/t25-/m0/s1
InChIKeyFWOZRBHOQARBNC-VWLOTQADSA-N
XLogP5.84
TPSA87.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.42
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4-bromophenyl)-[(3R)-3-(1,3-diphenylpyrazol-4-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]methanone
CID 7155110
[(3R)-5-(4-bromophenyl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-2-yl]-phenylmethanone
CID 57394186
1-[3-[1-(4-bromophenyl)-3-(4-nitrophenyl)pyrazol-4-yl]-5-phenyl-3,4-dihydropyrazol-2-yl]propan-1-one
CID 118734057
1-[5-(4-methylphenyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-2-yl]ethanone
CID 3653282
5-[(3S)-3-(1,3-diphenylpyrazol-4-yl)-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
CID 95637385
(5-bromofuran-2-yl)-[(3R)-5-(4-bromophenyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-2-yl]methanone
CID 99667381
methane;5-[3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid;4-[3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid;4-[3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid;5-[3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
CID 158497388
1-(4-bromophenyl)-4-(2,5-diphenyl-3,4-dihydropyrazol-3-yl)-3-(4-methylphenyl)pyrazole
CID 118734047
[(3R)-5-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-2-yl]-phenylmethanone
CID 57392485
4-[3-(4-bromophenyl)-5-(4-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 3129487
4-[(3R)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 846205
5-[(3S)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
CID 1410221

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-5-(4-bromophenyl)-3-(1,3-diphenylpyrazol-4-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[(3S)-5-(4-bromophenyl)-3-(1,3-diphenylpyrazol-4-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid (CID 1123665) is 4-[(3S)-5-(4-bromophenyl)-3-(1,3-diphenylpyrazol-4-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(3S)-5-(4-bromophenyl)-3-(1,3-diphenylpyrazol-4-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[(3S)-5-(4-bromophenyl)-3-(1,3-diphenylpyrazol-4-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid is O=C(O)CCC(=O)N1N=C(c2ccc(Br)cc2)C[C@H]1c1cn(-c2ccccc2)nc1-c1ccccc1.
What is the InChIKey of 4-[(3S)-5-(4-bromophenyl)-3-(1,3-diphenylpyrazol-4-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
The InChIKey is FWOZRBHOQARBNC-VWLOTQADSA-N. The full InChI is InChI=1S/C28H23BrN4O3/c29-21-13-11-19(12-14-21)24-17-25(33(30-24)26(34)15-16-27(35)36)23-18-32(22-9-5-2-6-10-22)31-28(23)20-7-3-1-4-8-20/h1-14,18,25H,15-17H2,(H,35,36)/t25-/m0/s1.
What are the key properties of 4-[(3S)-5-(4-bromophenyl)-3-(1,3-diphenylpyrazol-4-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
4-[(3S)-5-(4-bromophenyl)-3-(1,3-diphenylpyrazol-4-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid has a molecular weight of 543.42 g/mol, XLogP of 5.84, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-5-(4-bromophenyl)-3-(1,3-diphenylpyrazol-4-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid is sourced from PubChem (CID 1123665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).