4-[(3S)-3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoate

C18H17N2O3S- — CID 7390141

IUPAC4-[(3S)-3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoate
SMILESCc1ccc([C@@H]2CC(c3cccs3)=NN2C(=O)CCC(=O)[O-])cc1
InChIInChI=1S/C18H18N2O3S/c1-12-4-6-13(7-5-12)15-11-14(16-3-2-10-24-16)19-20(15)17(21)8-9-18(22)23/h2-7,10,15H,8-9,11H2,1H3,(H,22,23)/p-1/t15-/m0/s1
InChIKeySLKYRQVJTUUSMY-HNNXBMFYSA-M
MW341.41 g/mol
LogP2.26
Rot. Bonds5

About 4-[(3S)-3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoate

4-[(3S)-3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoate (PubChem CID 7390141) has the molecular formula C18H17N2O3S- and a molecular weight of 341.41 g/mol. Its IUPAC name is 4-[(3S)-3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoate.

Molecular Properties

Compound Name4-[(3S)-3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoate
PubChem CID7390141
Molecular FormulaC18H17N2O3S-
Molecular Weight341.41 g/mol
Exact Mass341.10
IUPAC Name4-[(3S)-3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoate
SMILESCc1ccc([C@@H]2CC(c3cccs3)=NN2C(=O)CCC(=O)[O-])cc1
InChIInChI=1S/C18H18N2O3S/c1-12-4-6-13(7-5-12)15-11-14(16-3-2-10-24-16)19-20(15)17(21)8-9-18(22)23/h2-7,10,15H,8-9,11H2,1H3,(H,22,23)/p-1/t15-/m0/s1
InChIKeySLKYRQVJTUUSMY-HNNXBMFYSA-M
XLogP2.26
TPSA72.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[(3S)-3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoate with MolForge

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

Launch Full Analysis

Related Compounds

5-[(3R)-3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-5-oxopentanoate
CID 7462966
1-[(3S)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(4-methylphenyl)sulfanylethanone
CID 7157555
4-[(3R)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 839196
4-[(3S)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 839198
4-[(3R)-3-(4-bromophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoate
CID 6982601
1-[3-(4-chlorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]pentan-1-one
CID 18175529
N-methyl-N-[2-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]cyclopentanecarboxamide
CID 51067508
1-[3-(4-bromophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]propan-1-one
CID 2959830
1-[(3S)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]propan-1-one
CID 972271
2-[(2-methyl-1H-indol-3-yl)sulfanyl]-1-[(3R)-3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 40875417
5-[(3S)-3-(4-bromophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
CID 41068111
2-(1H-indol-3-ylsulfanyl)-1-[(3S)-3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 41092869

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoate?
The IUPAC name of 4-[(3S)-3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoate (CID 7390141) is 4-[(3S)-3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoate.
What is the SMILES notation for 4-[(3S)-3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoate?
The canonical SMILES for 4-[(3S)-3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoate is Cc1ccc([C@@H]2CC(c3cccs3)=NN2C(=O)CCC(=O)[O-])cc1.
What is the InChIKey of 4-[(3S)-3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoate?
The InChIKey is SLKYRQVJTUUSMY-HNNXBMFYSA-M. The full InChI is InChI=1S/C18H18N2O3S/c1-12-4-6-13(7-5-12)15-11-14(16-3-2-10-24-16)19-20(15)17(21)8-9-18(22)23/h2-7,10,15H,8-9,11H2,1H3,(H,22,23)/p-1/t15-/m0/s1.
What are the key properties of 4-[(3S)-3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoate?
4-[(3S)-3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoate has a molecular weight of 341.41 g/mol, XLogP of 2.26, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoate is sourced from PubChem (CID 7390141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).