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

C17H16N2O3S — CID 3713131

IUPAC4-oxo-4-(5-phenyl-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl)butanoic acid
SMILESO=C(O)CCC(=O)N1N=C(c2ccccc2)CC1c1cccs1
InChIInChI=1S/C17H16N2O3S/c20-16(8-9-17(21)22)19-14(15-7-4-10-23-15)11-13(18-19)12-5-2-1-3-6-12/h1-7,10,14H,8-9,11H2,(H,21,22)
InChIKeyPRMACEYGHWOWBZ-UHFFFAOYSA-N
MW328.39 g/mol
LogP3.29
Rot. Bonds5

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

4-oxo-4-(5-phenyl-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl)butanoic acid (PubChem CID 3713131) has the molecular formula C17H16N2O3S and a molecular weight of 328.39 g/mol. Its IUPAC name is 4-oxo-4-(5-phenyl-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl)butanoic acid.

Molecular Properties

Compound Name4-oxo-4-(5-phenyl-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl)butanoic acid
PubChem CID3713131
Molecular FormulaC17H16N2O3S
Molecular Weight328.39 g/mol
Exact Mass328.09
IUPAC Name4-oxo-4-(5-phenyl-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl)butanoic acid
SMILESO=C(O)CCC(=O)N1N=C(c2ccccc2)CC1c1cccs1
InChIInChI=1S/C17H16N2O3S/c20-16(8-9-17(21)22)19-14(15-7-4-10-23-15)11-13(18-19)12-5-2-1-3-6-12/h1-7,10,14H,8-9,11H2,(H,21,22)
InChIKeyPRMACEYGHWOWBZ-UHFFFAOYSA-N
XLogP3.29
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-oxo-4-(5-phenyl-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl)butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-(5-phenyl-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl)butanoic acid?
The IUPAC name of 4-oxo-4-(5-phenyl-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl)butanoic acid (CID 3713131) is 4-oxo-4-(5-phenyl-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl)butanoic acid.
What is the SMILES notation for 4-oxo-4-(5-phenyl-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl)butanoic acid?
The canonical SMILES for 4-oxo-4-(5-phenyl-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl)butanoic acid is O=C(O)CCC(=O)N1N=C(c2ccccc2)CC1c1cccs1.
What is the InChIKey of 4-oxo-4-(5-phenyl-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl)butanoic acid?
The InChIKey is PRMACEYGHWOWBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3S/c20-16(8-9-17(21)22)19-14(15-7-4-10-23-15)11-13(18-19)12-5-2-1-3-6-12/h1-7,10,14H,8-9,11H2,(H,21,22).
What are the key properties of 4-oxo-4-(5-phenyl-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl)butanoic acid?
4-oxo-4-(5-phenyl-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl)butanoic acid has a molecular weight of 328.39 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-(5-phenyl-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl)butanoic acid is sourced from PubChem (CID 3713131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).