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

C19H20N2O3S — CID 99779640

IUPAC5-[(3R)-3-(3-methylphenyl)-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
SMILESCc1cccc([C@H]2CC(c3ccsc3)=NN2C(=O)CCCC(=O)O)c1
InChIInChI=1S/C19H20N2O3S/c1-13-4-2-5-14(10-13)17-11-16(15-8-9-25-12-15)20-21(17)18(22)6-3-7-19(23)24/h2,4-5,8-10,12,17H,3,6-7,11H2,1H3,(H,23,24)/t17-/m1/s1
InChIKeyCJIJDOYJWZXHPY-QGZVFWFLSA-N
MW356.45 g/mol
LogP3.99
Rot. Bonds6

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

5-[(3R)-3-(3-methylphenyl)-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid (PubChem CID 99779640) has the molecular formula C19H20N2O3S and a molecular weight of 356.45 g/mol. Its IUPAC name is 5-[(3R)-3-(3-methylphenyl)-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[(3R)-3-(3-methylphenyl)-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
PubChem CID99779640
Molecular FormulaC19H20N2O3S
Molecular Weight356.45 g/mol
Exact Mass356.12
IUPAC Name5-[(3R)-3-(3-methylphenyl)-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
SMILESCc1cccc([C@H]2CC(c3ccsc3)=NN2C(=O)CCCC(=O)O)c1
InChIInChI=1S/C19H20N2O3S/c1-13-4-2-5-14(10-13)17-11-16(15-8-9-25-12-15)20-21(17)18(22)6-3-7-19(23)24/h2,4-5,8-10,12,17H,3,6-7,11H2,1H3,(H,23,24)/t17-/m1/s1
InChIKeyCJIJDOYJWZXHPY-QGZVFWFLSA-N
XLogP3.99
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(3S)-3-(3-methoxyphenyl)-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 124888147
5-[5-(3,4-dimethoxyphenyl)-3-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
CID 71912339
4-[3-(3,4-dimethoxyphenyl)-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 47087839
4-oxo-4-(3-quinoxalin-6-yl-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl)butanoic acid
CID 42649953
5-[3-(3-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
CID 2770145
5-[(3S)-3-(1,3-diphenylpyrazol-4-yl)-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
CID 95637385
5-[(3R)-5-(3-ethylphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
CID 100655131
5-[(3R)-5-(3,5-dimethoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
CID 97286812
5-[5-(4-methylphenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
CID 119040855
5-[(3R)-5-(3-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
CID 124890746
(3R)-3-(3-methylphenyl)-2-methylsulfonyl-5-thiophen-3-yl-3,4-dihydropyrazole
CID 97072215
4-[(3R)-3-(2-chloro-7-methylquinolin-3-yl)-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 95637367

Frequently Asked Questions

What is the IUPAC name of 5-[(3R)-3-(3-methylphenyl)-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid?
The IUPAC name of 5-[(3R)-3-(3-methylphenyl)-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid (CID 99779640) is 5-[(3R)-3-(3-methylphenyl)-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid.
What is the SMILES notation for 5-[(3R)-3-(3-methylphenyl)-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid?
The canonical SMILES for 5-[(3R)-3-(3-methylphenyl)-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid is Cc1cccc([C@H]2CC(c3ccsc3)=NN2C(=O)CCCC(=O)O)c1.
What is the InChIKey of 5-[(3R)-3-(3-methylphenyl)-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid?
The InChIKey is CJIJDOYJWZXHPY-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H20N2O3S/c1-13-4-2-5-14(10-13)17-11-16(15-8-9-25-12-15)20-21(17)18(22)6-3-7-19(23)24/h2,4-5,8-10,12,17H,3,6-7,11H2,1H3,(H,23,24)/t17-/m1/s1.
What are the key properties of 5-[(3R)-3-(3-methylphenyl)-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid?
5-[(3R)-3-(3-methylphenyl)-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid has a molecular weight of 356.45 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R)-3-(3-methylphenyl)-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid is sourced from PubChem (CID 99779640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).