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

C29H26N4O3 — CID 3703001

IUPAC4-[3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
SMILESCc1ccc(-c2nn(-c3ccccc3)cc2C2CC(c3ccccc3)=NN2C(=O)CCC(=O)O)cc1
InChIInChI=1S/C29H26N4O3/c1-20-12-14-22(15-13-20)29-24(19-32(31-29)23-10-6-3-7-11-23)26-18-25(21-8-4-2-5-9-21)30-33(26)27(34)16-17-28(35)36/h2-15,19,26H,16-18H2,1H3,(H,35,36)
InChIKeyBDTBVTIWELVXGZ-UHFFFAOYSA-N
MW478.55 g/mol
LogP5.39
Rot. Bonds7

About 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-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid (PubChem CID 3703001) has the molecular formula C29H26N4O3 and a molecular weight of 478.55 g/mol. Its IUPAC name is 4-[3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
PubChem CID3703001
Molecular FormulaC29H26N4O3
Molecular Weight478.55 g/mol
Exact Mass478.20
IUPAC Name4-[3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
SMILESCc1ccc(-c2nn(-c3ccccc3)cc2C2CC(c3ccccc3)=NN2C(=O)CCC(=O)O)cc1
InChIInChI=1S/C29H26N4O3/c1-20-12-14-22(15-13-20)29-24(19-32(31-29)23-10-6-3-7-11-23)26-18-25(21-8-4-2-5-9-21)30-33(26)27(34)16-17-28(35)36/h2-15,19,26H,16-18H2,1H3,(H,35,36)
InChIKeyBDTBVTIWELVXGZ-UHFFFAOYSA-N
XLogP5.39
TPSA87.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.55
LogP ≤ 55.39
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-[5-(4-Methylphenyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 5055219
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-[3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid (CID 3703001) is 4-[3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid is Cc1ccc(-c2nn(-c3ccccc3)cc2C2CC(c3ccccc3)=NN2C(=O)CCC(=O)O)cc1.
What is the InChIKey of 4-[3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
The InChIKey is BDTBVTIWELVXGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N4O3/c1-20-12-14-22(15-13-20)29-24(19-32(31-29)23-10-6-3-7-11-23)26-18-25(21-8-4-2-5-9-21)30-33(26)27(34)16-17-28(35)36/h2-15,19,26H,16-18H2,1H3,(H,35,36).
What are the key properties of 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-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid has a molecular weight of 478.55 g/mol, XLogP of 5.39, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid is sourced from PubChem (CID 3703001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).