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

C31H29N3O3 — CID 130318604

IUPAC4-[5-(4-methylphenyl)-3-[4-(4-methylphenyl)-1-phenylpyrrol-3-yl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
SMILESCc1ccc(C2=NN(C(=O)CCC(=O)O)C(c3cn(-c4ccccc4)cc3-c3ccc(C)cc3)C2)cc1
InChIInChI=1S/C31H29N3O3/c1-21-8-12-23(13-9-21)26-19-33(25-6-4-3-5-7-25)20-27(26)29-18-28(24-14-10-22(2)11-15-24)32-34(29)30(35)16-17-31(36)37/h3-15,19-20,29H,16-18H2,1-2H3,(H,36,37)
InChIKeyNKOWJPZOAFRDDF-UHFFFAOYSA-N
MW491.59 g/mol
LogP6.30
Rot. Bonds7

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

4-[5-(4-methylphenyl)-3-[4-(4-methylphenyl)-1-phenylpyrrol-3-yl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid (PubChem CID 130318604) has the molecular formula C31H29N3O3 and a molecular weight of 491.59 g/mol. Its IUPAC name is 4-[5-(4-methylphenyl)-3-[4-(4-methylphenyl)-1-phenylpyrrol-3-yl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[5-(4-methylphenyl)-3-[4-(4-methylphenyl)-1-phenylpyrrol-3-yl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
PubChem CID130318604
Molecular FormulaC31H29N3O3
Molecular Weight491.59 g/mol
Exact Mass491.22
IUPAC Name4-[5-(4-methylphenyl)-3-[4-(4-methylphenyl)-1-phenylpyrrol-3-yl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
SMILESCc1ccc(C2=NN(C(=O)CCC(=O)O)C(c3cn(-c4ccccc4)cc3-c3ccc(C)cc3)C2)cc1
InChIInChI=1S/C31H29N3O3/c1-21-8-12-23(13-9-21)26-19-33(25-6-4-3-5-7-25)20-27(26)29-18-28(24-14-10-22(2)11-15-24)32-34(29)30(35)16-17-31(36)37/h3-15,19-20,29H,16-18H2,1-2H3,(H,36,37)
InChIKeyNKOWJPZOAFRDDF-UHFFFAOYSA-N
XLogP6.30
TPSA74.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.59
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(3R)-3,5-bis(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 874250
4-[(3S)-5-(4-methylphenyl)-3-quinoxalin-5-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 95789605
4-[(3R)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 846205
4-[(3S)-5-(4-bromophenyl)-3-(1,3-diphenylpyrazol-4-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 1123665
4-[3-(2-methoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 2885924
4-[(3R)-3-(7-methyl-2-oxo-1H-quinolin-3-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 7392414
4-[3-(2-chlorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoate
CID 78429738
1-[(3R)-3-(2-hydroxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]propan-1-one
CID 7172762
4-[(3R)-5-(4-methylphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 1009813
5-[5-(4-methylphenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
CID 119040855
1-[5-(4-methylphenyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-2-yl]ethanone
CID 3653282
4-[(3S)-5-(4-hydroxy-3-methoxyphenyl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 136845418

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-methylphenyl)-3-[4-(4-methylphenyl)-1-phenylpyrrol-3-yl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[5-(4-methylphenyl)-3-[4-(4-methylphenyl)-1-phenylpyrrol-3-yl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid (CID 130318604) is 4-[5-(4-methylphenyl)-3-[4-(4-methylphenyl)-1-phenylpyrrol-3-yl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[5-(4-methylphenyl)-3-[4-(4-methylphenyl)-1-phenylpyrrol-3-yl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[5-(4-methylphenyl)-3-[4-(4-methylphenyl)-1-phenylpyrrol-3-yl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid is Cc1ccc(C2=NN(C(=O)CCC(=O)O)C(c3cn(-c4ccccc4)cc3-c3ccc(C)cc3)C2)cc1.
What is the InChIKey of 4-[5-(4-methylphenyl)-3-[4-(4-methylphenyl)-1-phenylpyrrol-3-yl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
The InChIKey is NKOWJPZOAFRDDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N3O3/c1-21-8-12-23(13-9-21)26-19-33(25-6-4-3-5-7-25)20-27(26)29-18-28(24-14-10-22(2)11-15-24)32-34(29)30(35)16-17-31(36)37/h3-15,19-20,29H,16-18H2,1-2H3,(H,36,37).
What are the key properties of 4-[5-(4-methylphenyl)-3-[4-(4-methylphenyl)-1-phenylpyrrol-3-yl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
4-[5-(4-methylphenyl)-3-[4-(4-methylphenyl)-1-phenylpyrrol-3-yl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid has a molecular weight of 491.59 g/mol, XLogP of 6.30, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-methylphenyl)-3-[4-(4-methylphenyl)-1-phenylpyrrol-3-yl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid is sourced from PubChem (CID 130318604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).