5-[(3R)-3-(2-hydroxy-3-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-5-oxopentanoate

C19H19N2O5S- — CID 7470962

IUPAC5-[(3R)-3-(2-hydroxy-3-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-5-oxopentanoate
SMILESCOc1cccc([C@H]2CC(c3cccs3)=NN2C(=O)CCCC(=O)[O-])c1O
InChIInChI=1S/C19H20N2O5S/c1-26-15-6-2-5-12(19(15)25)14-11-13(16-7-4-10-27-16)20-21(14)17(22)8-3-9-18(23)24/h2,4-7,10,14,25H,3,8-9,11H2,1H3,(H,23,24)/p-1/t14-/m1/s1
InChIKeyOWCYILXEZLGGGK-CQSZACIVSA-M
MW387.44 g/mol
LogP2.06
Rot. Bonds7

About 5-[(3R)-3-(2-hydroxy-3-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-5-oxopentanoate

5-[(3R)-3-(2-hydroxy-3-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-5-oxopentanoate (PubChem CID 7470962) has the molecular formula C19H19N2O5S- and a molecular weight of 387.44 g/mol. Its IUPAC name is 5-[(3R)-3-(2-hydroxy-3-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-5-oxopentanoate.

Molecular Properties

Compound Name5-[(3R)-3-(2-hydroxy-3-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-5-oxopentanoate
PubChem CID7470962
Molecular FormulaC19H19N2O5S-
Molecular Weight387.44 g/mol
Exact Mass387.10
IUPAC Name5-[(3R)-3-(2-hydroxy-3-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-5-oxopentanoate
SMILESCOc1cccc([C@H]2CC(c3cccs3)=NN2C(=O)CCCC(=O)[O-])c1O
InChIInChI=1S/C19H20N2O5S/c1-26-15-6-2-5-12(19(15)25)14-11-13(16-7-4-10-27-16)20-21(14)17(22)8-3-9-18(23)24/h2,4-7,10,14,25H,3,8-9,11H2,1H3,(H,23,24)/p-1/t14-/m1/s1
InChIKeyOWCYILXEZLGGGK-CQSZACIVSA-M
XLogP2.06
TPSA102.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

5-[(3R)-3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-5-oxopentanoate
CID 7462966
1-[(3R)-3-(2,3-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 7099519
4-[(3S)-3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoate
CID 7390141
1-[2-[3-(2-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-methyl-3-propan-2-ylurea
CID 46138886
5-[(3S)-3-(2,5-dimethoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoate
CID 7058565
1-[(3S)-3-(2-hydroxy-4-methoxy-5-nitrophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 124885826
1-[(3R)-3-(2-chloro-8-methoxyquinolin-3-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 99796353
5-[(3S)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
CID 1410221
1-[3-(2-hydroxy-3-methoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 3162036
1-[3-(4-chlorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]pentan-1-one
CID 18175529
5-[(3S)-3-(4-bromophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
CID 41068111
5-[(3R)-5-(3,4-dimethoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-5-oxopentanoate
CID 6970629

Frequently Asked Questions

What is the IUPAC name of 5-[(3R)-3-(2-hydroxy-3-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-5-oxopentanoate?
The IUPAC name of 5-[(3R)-3-(2-hydroxy-3-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-5-oxopentanoate (CID 7470962) is 5-[(3R)-3-(2-hydroxy-3-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-5-oxopentanoate.
What is the SMILES notation for 5-[(3R)-3-(2-hydroxy-3-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-5-oxopentanoate?
The canonical SMILES for 5-[(3R)-3-(2-hydroxy-3-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-5-oxopentanoate is COc1cccc([C@H]2CC(c3cccs3)=NN2C(=O)CCCC(=O)[O-])c1O.
What is the InChIKey of 5-[(3R)-3-(2-hydroxy-3-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-5-oxopentanoate?
The InChIKey is OWCYILXEZLGGGK-CQSZACIVSA-M. The full InChI is InChI=1S/C19H20N2O5S/c1-26-15-6-2-5-12(19(15)25)14-11-13(16-7-4-10-27-16)20-21(14)17(22)8-3-9-18(23)24/h2,4-7,10,14,25H,3,8-9,11H2,1H3,(H,23,24)/p-1/t14-/m1/s1.
What are the key properties of 5-[(3R)-3-(2-hydroxy-3-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-5-oxopentanoate?
5-[(3R)-3-(2-hydroxy-3-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-5-oxopentanoate has a molecular weight of 387.44 g/mol, XLogP of 2.06, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R)-3-(2-hydroxy-3-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-5-oxopentanoate is sourced from PubChem (CID 7470962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).