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

C28H26N4O3S — CID 2914924

IUPAC5-[3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
SMILESCc1ccc(-c2nn(-c3ccccc3)cc2C2CC(c3cccs3)=NN2C(=O)CCCC(=O)O)cc1
InChIInChI=1S/C28H26N4O3S/c1-19-12-14-20(15-13-19)28-22(18-31(30-28)21-7-3-2-4-8-21)24-17-23(25-9-6-16-36-25)29-32(24)26(33)10-5-11-27(34)35/h2-4,6-9,12-16,18,24H,5,10-11,17H2,1H3,(H,34,35)
InChIKeyTYTPLVSEPJBTMP-UHFFFAOYSA-N
MW498.61 g/mol
LogP5.84
Rot. Bonds8

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

5-[3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid (PubChem CID 2914924) has the molecular formula C28H26N4O3S and a molecular weight of 498.61 g/mol. Its IUPAC name is 5-[3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
PubChem CID2914924
Molecular FormulaC28H26N4O3S
Molecular Weight498.61 g/mol
Exact Mass498.17
IUPAC Name5-[3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
SMILESCc1ccc(-c2nn(-c3ccccc3)cc2C2CC(c3cccs3)=NN2C(=O)CCCC(=O)O)cc1
InChIInChI=1S/C28H26N4O3S/c1-19-12-14-20(15-13-19)28-22(18-31(30-28)21-7-3-2-4-8-21)24-17-23(25-9-6-16-36-25)29-32(24)26(33)10-5-11-27(34)35/h2-4,6-9,12-16,18,24H,5,10-11,17H2,1H3,(H,34,35)
InChIKeyTYTPLVSEPJBTMP-UHFFFAOYSA-N
XLogP5.84
TPSA87.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.61
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid?
The IUPAC name of 5-[3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid (CID 2914924) is 5-[3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid.
What is the SMILES notation for 5-[3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid?
The canonical SMILES for 5-[3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid is Cc1ccc(-c2nn(-c3ccccc3)cc2C2CC(c3cccs3)=NN2C(=O)CCCC(=O)O)cc1.
What is the InChIKey of 5-[3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid?
The InChIKey is TYTPLVSEPJBTMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O3S/c1-19-12-14-20(15-13-19)28-22(18-31(30-28)21-7-3-2-4-8-21)24-17-23(25-9-6-16-36-25)29-32(24)26(33)10-5-11-27(34)35/h2-4,6-9,12-16,18,24H,5,10-11,17H2,1H3,(H,34,35).
What are the key properties of 5-[3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid?
5-[3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid has a molecular weight of 498.61 g/mol, XLogP of 5.84, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid is sourced from PubChem (CID 2914924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).