[2-[(3R)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-1,3-dihydropyrazol-2-yl]-2-oxoethyl] 1-methylpyrrole-2-carboxylate

C23H23N3O5S — CID 2662609

IUPAC[2-[(3R)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-1,3-dihydropyrazol-2-yl]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
SMILESCOc1ccc([C@H]2C=C(c3cccs3)NN2C(=O)COC(=O)c2cccn2C)cc1OC
InChIInChI=1S/C23H23N3O5S/c1-25-10-4-6-17(25)23(28)31-14-22(27)26-18(13-16(24-26)21-7-5-11-32-21)15-8-9-19(29-2)20(12-15)30-3/h4-13,18,24H,14H2,1-3H3/t18-/m1/s1
InChIKeyFDUIMYBTWDBNDV-GOSISDBHSA-N
MW453.52 g/mol
LogP3.39
Rot. Bonds7

About [2-[(3R)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-1,3-dihydropyrazol-2-yl]-2-oxoethyl] 1-methylpyrrole-2-carboxylate

[2-[(3R)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-1,3-dihydropyrazol-2-yl]-2-oxoethyl] 1-methylpyrrole-2-carboxylate (PubChem CID 2662609) has the molecular formula C23H23N3O5S and a molecular weight of 453.52 g/mol. Its IUPAC name is [2-[(3R)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-1,3-dihydropyrazol-2-yl]-2-oxoethyl] 1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-[(3R)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-1,3-dihydropyrazol-2-yl]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
PubChem CID2662609
Molecular FormulaC23H23N3O5S
Molecular Weight453.52 g/mol
Exact Mass453.14
IUPAC Name[2-[(3R)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-1,3-dihydropyrazol-2-yl]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
SMILESCOc1ccc([C@H]2C=C(c3cccs3)NN2C(=O)COC(=O)c2cccn2C)cc1OC
InChIInChI=1S/C23H23N3O5S/c1-25-10-4-6-17(25)23(28)31-14-22(27)26-18(13-16(24-26)21-7-5-11-32-21)15-8-9-19(29-2)20(12-15)30-3/h4-13,18,24H,14H2,1-3H3/t18-/m1/s1
InChIKeyFDUIMYBTWDBNDV-GOSISDBHSA-N
XLogP3.39
TPSA82.03 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.52
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[2-[(3R)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-1,3-dihydropyrazol-2-yl]-2-oxoethyl] 3-aminopyrazine-2-carboxylate
CID 2642390
[2-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 7554159
1-[(3R)-3-(3,4-dimethoxyphenyl)-5-(3-methoxyphenyl)-1,3-dihydropyrazol-2-yl]ethanone
CID 2147031
[2-[(3R)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-chlorobenzoate
CID 25442224
[2-[(3S)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] cyclopropanecarboxylate
CID 7873201
[2-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-hydroxy-5-methylbenzoate
CID 16512123
[2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 3,4-dimethoxybenzoate
CID 16524971
[2-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-(2-methyl-1,3-thiazol-4-yl)acetate
CID 42979398
[2-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 3988191
[2-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-phenylsulfanylacetate
CID 55326010
[2-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 4001144
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 4038166

Frequently Asked Questions

What is the IUPAC name of [2-[(3R)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-1,3-dihydropyrazol-2-yl]-2-oxoethyl] 1-methylpyrrole-2-carboxylate?
The IUPAC name of [2-[(3R)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-1,3-dihydropyrazol-2-yl]-2-oxoethyl] 1-methylpyrrole-2-carboxylate (CID 2662609) is [2-[(3R)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-1,3-dihydropyrazol-2-yl]-2-oxoethyl] 1-methylpyrrole-2-carboxylate.
What is the SMILES notation for [2-[(3R)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-1,3-dihydropyrazol-2-yl]-2-oxoethyl] 1-methylpyrrole-2-carboxylate?
The canonical SMILES for [2-[(3R)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-1,3-dihydropyrazol-2-yl]-2-oxoethyl] 1-methylpyrrole-2-carboxylate is COc1ccc([C@H]2C=C(c3cccs3)NN2C(=O)COC(=O)c2cccn2C)cc1OC.
What is the InChIKey of [2-[(3R)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-1,3-dihydropyrazol-2-yl]-2-oxoethyl] 1-methylpyrrole-2-carboxylate?
The InChIKey is FDUIMYBTWDBNDV-GOSISDBHSA-N. The full InChI is InChI=1S/C23H23N3O5S/c1-25-10-4-6-17(25)23(28)31-14-22(27)26-18(13-16(24-26)21-7-5-11-32-21)15-8-9-19(29-2)20(12-15)30-3/h4-13,18,24H,14H2,1-3H3/t18-/m1/s1.
What are the key properties of [2-[(3R)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-1,3-dihydropyrazol-2-yl]-2-oxoethyl] 1-methylpyrrole-2-carboxylate?
[2-[(3R)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-1,3-dihydropyrazol-2-yl]-2-oxoethyl] 1-methylpyrrole-2-carboxylate has a molecular weight of 453.52 g/mol, XLogP of 3.39, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3R)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-1,3-dihydropyrazol-2-yl]-2-oxoethyl] 1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 2662609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).