(2S)-1-[(3S)-5-(4-hydroxy-3-methoxyphenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-methoxy-2-phenylethanone

C23H22N2O4S — CID 136915201

IUPAC(2S)-1-[(3S)-5-(4-hydroxy-3-methoxyphenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-methoxy-2-phenylethanone
SMILESCOc1cc(C2=NN(C(=O)[C@@H](OC)c3ccccc3)[C@H](c3cccs3)C2)ccc1O
InChIInChI=1S/C23H22N2O4S/c1-28-20-13-16(10-11-19(20)26)17-14-18(21-9-6-12-30-21)25(24-17)23(27)22(29-2)15-7-4-3-5-8-15/h3-13,18,22,26H,14H2,1-2H3/t18-,22-/m0/s1
InChIKeyXNFQKMJGCXDQLX-AVRDEDQJSA-N
MW422.51 g/mol
LogP4.53
Rot. Bonds6

About (2S)-1-[(3S)-5-(4-hydroxy-3-methoxyphenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-methoxy-2-phenylethanone

(2S)-1-[(3S)-5-(4-hydroxy-3-methoxyphenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-methoxy-2-phenylethanone (PubChem CID 136915201) has the molecular formula C23H22N2O4S and a molecular weight of 422.51 g/mol. Its IUPAC name is (2S)-1-[(3S)-5-(4-hydroxy-3-methoxyphenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-methoxy-2-phenylethanone.

Molecular Properties

Compound Name(2S)-1-[(3S)-5-(4-hydroxy-3-methoxyphenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-methoxy-2-phenylethanone
PubChem CID136915201
Molecular FormulaC23H22N2O4S
Molecular Weight422.51 g/mol
Exact Mass422.13
IUPAC Name(2S)-1-[(3S)-5-(4-hydroxy-3-methoxyphenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-methoxy-2-phenylethanone
SMILESCOc1cc(C2=NN(C(=O)[C@@H](OC)c3ccccc3)[C@H](c3cccs3)C2)ccc1O
InChIInChI=1S/C23H22N2O4S/c1-28-20-13-16(10-11-19(20)26)17-14-18(21-9-6-12-30-21)25(24-17)23(27)22(29-2)15-7-4-3-5-8-15/h3-13,18,22,26H,14H2,1-2H3/t18-,22-/m0/s1
InChIKeyXNFQKMJGCXDQLX-AVRDEDQJSA-N
XLogP4.53
TPSA71.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-[(3R)-5-(4-hydroxy-3-methoxyphenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-methoxy-2-phenylethanone
CID 136915202
furan-2-yl-[(3R)-5-(4-hydroxy-3-methoxyphenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]methanone
CID 136915182
4-[(3S)-5-(4-hydroxy-3-methoxyphenyl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 136845418
2-chloro-1-[5-(3-methoxyphenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 66488770
(2S)-1-[(3S)-5-(3-bromophenyl)-3-(3-chlorophenyl)-3,4-dihydropyrazol-2-yl]-2-methoxy-2-phenylethanone
CID 99803339
1-[5-(3-bromophenyl)-3-(3-chlorophenyl)-3,4-dihydropyrazol-2-yl]-2-methoxy-2-phenylethanone
CID 102564242
1-[(3R)-5-(2,5-dimethoxyphenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 124890632
[(3R)-5-phenyl-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone
CID 951407
[5-(3,4-dimethoxyphenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone
CID 3734456
5-[5-(4-methylphenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
CID 119040855
1-[5-(1,3-benzodioxol-5-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 45133655
5-(4-methoxyphenyl)-N-phenyl-3-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide
CID 10905291

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(3S)-5-(4-hydroxy-3-methoxyphenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-methoxy-2-phenylethanone?
The IUPAC name of (2S)-1-[(3S)-5-(4-hydroxy-3-methoxyphenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-methoxy-2-phenylethanone (CID 136915201) is (2S)-1-[(3S)-5-(4-hydroxy-3-methoxyphenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-methoxy-2-phenylethanone.
What is the SMILES notation for (2S)-1-[(3S)-5-(4-hydroxy-3-methoxyphenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-methoxy-2-phenylethanone?
The canonical SMILES for (2S)-1-[(3S)-5-(4-hydroxy-3-methoxyphenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-methoxy-2-phenylethanone is COc1cc(C2=NN(C(=O)[C@@H](OC)c3ccccc3)[C@H](c3cccs3)C2)ccc1O.
What is the InChIKey of (2S)-1-[(3S)-5-(4-hydroxy-3-methoxyphenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-methoxy-2-phenylethanone?
The InChIKey is XNFQKMJGCXDQLX-AVRDEDQJSA-N. The full InChI is InChI=1S/C23H22N2O4S/c1-28-20-13-16(10-11-19(20)26)17-14-18(21-9-6-12-30-21)25(24-17)23(27)22(29-2)15-7-4-3-5-8-15/h3-13,18,22,26H,14H2,1-2H3/t18-,22-/m0/s1.
What are the key properties of (2S)-1-[(3S)-5-(4-hydroxy-3-methoxyphenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-methoxy-2-phenylethanone?
(2S)-1-[(3S)-5-(4-hydroxy-3-methoxyphenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-methoxy-2-phenylethanone has a molecular weight of 422.51 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(3S)-5-(4-hydroxy-3-methoxyphenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-methoxy-2-phenylethanone is sourced from PubChem (CID 136915201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).