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

C27H24N4O4S — CID 3658392

IUPAC4-[3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2C2CC(c3cccs3)=NN2C(=O)CCC(=O)O)cc1
InChIInChI=1S/C27H24N4O4S/c1-35-20-11-9-18(10-12-20)27-21(17-30(29-27)19-6-3-2-4-7-19)23-16-22(24-8-5-15-36-24)28-31(23)25(32)13-14-26(33)34/h2-12,15,17,23H,13-14,16H2,1H3,(H,33,34)
InChIKeyFAVOWBGUXJPYMC-UHFFFAOYSA-N
MW500.58 g/mol
LogP5.15
Rot. Bonds8

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

4-[3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid (PubChem CID 3658392) has the molecular formula C27H24N4O4S and a molecular weight of 500.58 g/mol. Its IUPAC name is 4-[3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
PubChem CID3658392
Molecular FormulaC27H24N4O4S
Molecular Weight500.58 g/mol
Exact Mass500.15
IUPAC Name4-[3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2C2CC(c3cccs3)=NN2C(=O)CCC(=O)O)cc1
InChIInChI=1S/C27H24N4O4S/c1-35-20-11-9-18(10-12-20)27-21(17-30(29-27)19-6-3-2-4-7-19)23-16-22(24-8-5-15-36-24)28-31(23)25(32)13-14-26(33)34/h2-12,15,17,23H,13-14,16H2,1H3,(H,33,34)
InChIKeyFAVOWBGUXJPYMC-UHFFFAOYSA-N
XLogP5.15
TPSA97.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.58
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid (CID 3658392) is 4-[3-[3-(4-methoxyphenyl)-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-methoxyphenyl)-1-phenylpyrazol-4-yl]-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid is COc1ccc(-c2nn(-c3ccccc3)cc2C2CC(c3cccs3)=NN2C(=O)CCC(=O)O)cc1.
What is the InChIKey of 4-[3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
The InChIKey is FAVOWBGUXJPYMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O4S/c1-35-20-11-9-18(10-12-20)27-21(17-30(29-27)19-6-3-2-4-7-19)23-16-22(24-8-5-15-36-24)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-methoxyphenyl)-1-phenylpyrazol-4-yl]-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
4-[3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid has a molecular weight of 500.58 g/mol, XLogP of 5.15, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid is sourced from PubChem (CID 3658392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).