5-oxo-5-(5-phenyl-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl)pentanoic acid

C18H18N2O3S — CID 3722479

IUPAC5-oxo-5-(5-phenyl-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl)pentanoic acid
SMILESO=C(O)CCCC(=O)N1N=C(c2ccccc2)CC1c1cccs1
InChIInChI=1S/C18H18N2O3S/c21-17(9-4-10-18(22)23)20-15(16-8-5-11-24-16)12-14(19-20)13-6-2-1-3-7-13/h1-3,5-8,11,15H,4,9-10,12H2,(H,22,23)
InChIKeyARHKFOCZRIYCHN-UHFFFAOYSA-N
MW342.42 g/mol
LogP3.68
Rot. Bonds6

About 5-oxo-5-(5-phenyl-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl)pentanoic acid

5-oxo-5-(5-phenyl-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl)pentanoic acid (PubChem CID 3722479) has the molecular formula C18H18N2O3S and a molecular weight of 342.42 g/mol. Its IUPAC name is 5-oxo-5-(5-phenyl-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl)pentanoic acid.

Molecular Properties

Compound Name5-oxo-5-(5-phenyl-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl)pentanoic acid
PubChem CID3722479
Molecular FormulaC18H18N2O3S
Molecular Weight342.42 g/mol
Exact Mass342.10
IUPAC Name5-oxo-5-(5-phenyl-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl)pentanoic acid
SMILESO=C(O)CCCC(=O)N1N=C(c2ccccc2)CC1c1cccs1
InChIInChI=1S/C18H18N2O3S/c21-17(9-4-10-18(22)23)20-15(16-8-5-11-24-16)12-14(19-20)13-6-2-1-3-7-13/h1-3,5-8,11,15H,4,9-10,12H2,(H,22,23)
InChIKeyARHKFOCZRIYCHN-UHFFFAOYSA-N
XLogP3.68
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-oxo-5-(5-phenyl-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl)pentanoic acid?
The IUPAC name of 5-oxo-5-(5-phenyl-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl)pentanoic acid (CID 3722479) is 5-oxo-5-(5-phenyl-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl)pentanoic acid.
What is the SMILES notation for 5-oxo-5-(5-phenyl-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl)pentanoic acid?
The canonical SMILES for 5-oxo-5-(5-phenyl-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl)pentanoic acid is O=C(O)CCCC(=O)N1N=C(c2ccccc2)CC1c1cccs1.
What is the InChIKey of 5-oxo-5-(5-phenyl-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl)pentanoic acid?
The InChIKey is ARHKFOCZRIYCHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3S/c21-17(9-4-10-18(22)23)20-15(16-8-5-11-24-16)12-14(19-20)13-6-2-1-3-7-13/h1-3,5-8,11,15H,4,9-10,12H2,(H,22,23).
What are the key properties of 5-oxo-5-(5-phenyl-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl)pentanoic acid?
5-oxo-5-(5-phenyl-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl)pentanoic acid has a molecular weight of 342.42 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-5-(5-phenyl-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl)pentanoic acid is sourced from PubChem (CID 3722479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).