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

C27H24N4O3S — CID 3749369

IUPAC4-[3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
SMILESCc1ccc(-c2nn(-c3ccccc3)cc2C2CC(c3cccs3)=NN2C(=O)CCC(=O)O)cc1
InChIInChI=1S/C27H24N4O3S/c1-18-9-11-19(12-10-18)27-21(17-30(29-27)20-6-3-2-4-7-20)23-16-22(24-8-5-15-35-24)28-31(23)25(32)13-14-26(33)34/h2-12,15,17,23H,13-14,16H2,1H3,(H,33,34)
InChIKeyMQTLYRIPLSBFOX-UHFFFAOYSA-N
MW484.58 g/mol
LogP5.45
Rot. Bonds7

About 4-[3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-5-thiophen-2-yl-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 (PubChem CID 3749369) has the molecular formula C27H24N4O3S and a molecular weight of 484.58 g/mol. Its IUPAC name is 4-[3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
PubChem CID3749369
Molecular FormulaC27H24N4O3S
Molecular Weight484.58 g/mol
Exact Mass484.16
IUPAC Name4-[3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
SMILESCc1ccc(-c2nn(-c3ccccc3)cc2C2CC(c3cccs3)=NN2C(=O)CCC(=O)O)cc1
InChIInChI=1S/C27H24N4O3S/c1-18-9-11-19(12-10-18)27-21(17-30(29-27)20-6-3-2-4-7-20)23-16-22(24-8-5-15-35-24)28-31(23)25(32)13-14-26(33)34/h2-12,15,17,23H,13-14,16H2,1H3,(H,33,34)
InChIKeyMQTLYRIPLSBFOX-UHFFFAOYSA-N
XLogP5.45
TPSA87.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.58
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(5Z)-4-oxo-5-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 2135098
5-[3-[3-(4-Methylphenyl)-1-phenylpyrazol-4-yl]-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
CID 2914924
4-[3-[3-(4-Methylphenyl)-1-phenylpyrazol-4-yl]-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 3703001
4-[5-(4-Methylphenyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 5055219
4-[3-(1,3-Diphenyl-4-pyrazolyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 3365775
1-[5-(4-methylphenyl)-1'-phenyl-3'-(thiophen-2-yl)-3,4-dihydro-1'H,2H-[3,4'-bipyrazole]-2-yl]ethan-1-one
CID 16276873
3-benzyl-2-[1-phenyl-3-(2-thienyl)-1H-pyrazol-4-yl]-1,3-thiazolidin-4-one
CID 2874794
1-[3-[3-(5-Bromo-2-thienyl)-1-phenyl-pyrazol-4-yl]-5-(p-tolyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 3008764
2-[(2Z)-2-[(Z)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 136504273
(4Z)-4-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-5-propyl-2-(2,3,5,6-tetrafluorophenyl)pyrazol-3-one
CID 171344952
2-[(4-Methylphenyl)methyl-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methyl]amino]acetic acid
CID 6625311
3-[benzyl({[1-phenyl-3-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl})carbamoyl]propanoic acid
CID 2121571

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid (CID 3749369) is 4-[3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid is Cc1ccc(-c2nn(-c3ccccc3)cc2C2CC(c3cccs3)=NN2C(=O)CCC(=O)O)cc1.
What is the InChIKey of 4-[3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
The InChIKey is MQTLYRIPLSBFOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O3S/c1-18-9-11-19(12-10-18)27-21(17-30(29-27)20-6-3-2-4-7-20)23-16-22(24-8-5-15-35-24)28-31(23)25(32)13-14-26(33)34/h2-12,15,17,23H,13-14,16H2,1H3,(H,33,34).
What are the key properties of 4-[3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-5-thiophen-2-yl-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 has a molecular weight of 484.58 g/mol, XLogP of 5.45, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid is sourced from PubChem (CID 3749369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).