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

C30H28N4O3 — CID 5055219

IUPAC4-[5-(4-methylphenyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
SMILESCc1ccc(C2=NN(C(=O)CCC(=O)O)C(c3cn(-c4ccccc4)nc3-c3ccc(C)cc3)C2)cc1
InChIInChI=1S/C30H28N4O3/c1-20-8-12-22(13-9-20)26-18-27(34(31-26)28(35)16-17-29(36)37)25-19-33(24-6-4-3-5-7-24)32-30(25)23-14-10-21(2)11-15-23/h3-15,19,27H,16-18H2,1-2H3,(H,36,37)
InChIKeyUCLQPKSPVFQXNS-UHFFFAOYSA-N
MW492.58 g/mol
LogP5.70
Rot. Bonds7

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

4-[5-(4-methylphenyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid (PubChem CID 5055219) has the molecular formula C30H28N4O3 and a molecular weight of 492.58 g/mol. Its IUPAC name is 4-[5-(4-methylphenyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[5-(4-methylphenyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
PubChem CID5055219
Molecular FormulaC30H28N4O3
Molecular Weight492.58 g/mol
Exact Mass492.22
IUPAC Name4-[5-(4-methylphenyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
SMILESCc1ccc(C2=NN(C(=O)CCC(=O)O)C(c3cn(-c4ccccc4)nc3-c3ccc(C)cc3)C2)cc1
InChIInChI=1S/C30H28N4O3/c1-20-8-12-22(13-9-20)26-18-27(34(31-26)28(35)16-17-29(36)37)25-19-33(24-6-4-3-5-7-24)32-30(25)23-14-10-21(2)11-15-23/h3-15,19,27H,16-18H2,1-2H3,(H,36,37)
InChIKeyUCLQPKSPVFQXNS-UHFFFAOYSA-N
XLogP5.70
TPSA87.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.58
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-Oxo-3-(2-phenylpyrazolo(1,5-a)pyridin-3-yl)-1(6H)-pyridazinebutanoic acid
CID 3035594
4-{5-[3-(4-Methylphenyl)-1-phenylpyrazol-4-yl]-3-(2-thienyl)(2-pyrazolinyl)}-4-oxobutanoic acid
CID 3749369
4-[[3-(4-Chlorophenyl)-1-phenylpyrazol-4-yl]methyl-methylamino]-4-oxobutanoic acid
CID 2121583
3-[4-(2,5-Diphenyl-3,4-dihydropyrazol-3-yl)-3-phenylpyrazol-1-yl]propanoic acid
CID 4829900
2-[1-Phenyl-3-[4-(2-phenylethynyl)phenyl]pyrazol-4-yl]acetic acid
CID 71458972
1-[3-[1-(4-Bromophenyl)-3-(p-tolyl)pyrazol-4-yl]-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 118734053
4-[3-[3-(4-Methylphenyl)-1-phenylpyrazol-4-yl]-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 3703001
4-[[3-(4-Fluorophenyl)-1-phenylpyrazol-4-yl]methyl-methylamino]-4-oxobutanoic acid
CID 2121575
4-[[3-(3,4-Dimethylphenyl)-1-phenylpyrazol-4-yl]methyl-methylamino]-4-oxobutanoic acid
CID 2121585
4-[3-(1,3-Diphenyl-4-pyrazolyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 3365775
(4E)-5-methyl-2-phenyl-4-[[1-phenyl-3-(4-phenylphenyl)pyrazol-4-yl]methylidene]pyrazol-3-one
CID 75459358
(4E)-5-methyl-2-(4-methylphenyl)-4-[[1-phenyl-3-(4-phenylphenyl)pyrazol-4-yl]methylidene]pyrazol-3-one
CID 155520259

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-methylphenyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[5-(4-methylphenyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid (CID 5055219) is 4-[5-(4-methylphenyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[5-(4-methylphenyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[5-(4-methylphenyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid is Cc1ccc(C2=NN(C(=O)CCC(=O)O)C(c3cn(-c4ccccc4)nc3-c3ccc(C)cc3)C2)cc1.
What is the InChIKey of 4-[5-(4-methylphenyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
The InChIKey is UCLQPKSPVFQXNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N4O3/c1-20-8-12-22(13-9-20)26-18-27(34(31-26)28(35)16-17-29(36)37)25-19-33(24-6-4-3-5-7-24)32-30(25)23-14-10-21(2)11-15-23/h3-15,19,27H,16-18H2,1-2H3,(H,36,37).
What are the key properties of 4-[5-(4-methylphenyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
4-[5-(4-methylphenyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid has a molecular weight of 492.58 g/mol, XLogP of 5.70, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-methylphenyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid is sourced from PubChem (CID 5055219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).