2-(1H-benzimidazol-2-ylsulfanyl)-1-[(3R)-3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone

C26H24N4O3S — CID 41072458

IUPAC2-(1H-benzimidazol-2-ylsulfanyl)-1-[(3R)-3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCOc1ccc(C2=NN(C(=O)CSc3nc4ccccc4[nH]3)[C@@H](c3ccc(OC)cc3)C2)cc1
InChIInChI=1S/C26H24N4O3S/c1-32-19-11-7-17(8-12-19)23-15-24(18-9-13-20(33-2)14-10-18)30(29-23)25(31)16-34-26-27-21-5-3-4-6-22(21)28-26/h3-14,24H,15-16H2,1-2H3,(H,27,28)/t24-/m1/s1
InChIKeyUTQDAOARJOHTLO-XMMPIXPASA-N
MW472.57 g/mol
LogP5.05
Rot. Bonds7

About 2-(1H-benzimidazol-2-ylsulfanyl)-1-[(3R)-3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone

2-(1H-benzimidazol-2-ylsulfanyl)-1-[(3R)-3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 41072458) has the molecular formula C26H24N4O3S and a molecular weight of 472.57 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-ylsulfanyl)-1-[(3R)-3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-ylsulfanyl)-1-[(3R)-3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID41072458
Molecular FormulaC26H24N4O3S
Molecular Weight472.57 g/mol
Exact Mass472.16
IUPAC Name2-(1H-benzimidazol-2-ylsulfanyl)-1-[(3R)-3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCOc1ccc(C2=NN(C(=O)CSc3nc4ccccc4[nH]3)[C@@H](c3ccc(OC)cc3)C2)cc1
InChIInChI=1S/C26H24N4O3S/c1-32-19-11-7-17(8-12-19)23-15-24(18-9-13-20(33-2)14-10-18)30(29-23)25(31)16-34-26-27-21-5-3-4-6-22(21)28-26/h3-14,24H,15-16H2,1-2H3,(H,27,28)/t24-/m1/s1
InChIKeyUTQDAOARJOHTLO-XMMPIXPASA-N
XLogP5.05
TPSA79.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.57
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-[3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-ethyl-1H-pyrimidin-6-one
CID 135760329
1-[3-(1H-benzimidazol-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-chloroethanone
CID 3098561
1-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-pyrimidin-2-ylsulfanylethanone
CID 7689315
1-[(3R)-5-(1H-benzimidazol-2-yl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-3-chloropropan-1-one
CID 136720557
1-[(3S)-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-pyrimidin-2-ylsulfanylethanone
CID 41072501
1-[(3S)-3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-2-quinolin-2-ylsulfanylethanone
CID 26888939
5-ethyl-2-[2-[3-(4-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one
CID 135931483
1-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-pyridin-2-ylsulfanylethanone
CID 40550554
6-[2-[(3S)-5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136910593
1-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]propan-1-one
CID 2960227
1-[3-(3,4-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-[(2-phenyl-1H-indol-3-yl)sulfanyl]ethanone
CID 5219800
2-benzylsulfanyl-1-[(3R)-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 41072497

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-ylsulfanyl)-1-[(3R)-3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 2-(1H-benzimidazol-2-ylsulfanyl)-1-[(3R)-3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone (CID 41072458) is 2-(1H-benzimidazol-2-ylsulfanyl)-1-[(3R)-3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 2-(1H-benzimidazol-2-ylsulfanyl)-1-[(3R)-3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 2-(1H-benzimidazol-2-ylsulfanyl)-1-[(3R)-3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone is COc1ccc(C2=NN(C(=O)CSc3nc4ccccc4[nH]3)[C@@H](c3ccc(OC)cc3)C2)cc1.
What is the InChIKey of 2-(1H-benzimidazol-2-ylsulfanyl)-1-[(3R)-3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is UTQDAOARJOHTLO-XMMPIXPASA-N. The full InChI is InChI=1S/C26H24N4O3S/c1-32-19-11-7-17(8-12-19)23-15-24(18-9-13-20(33-2)14-10-18)30(29-23)25(31)16-34-26-27-21-5-3-4-6-22(21)28-26/h3-14,24H,15-16H2,1-2H3,(H,27,28)/t24-/m1/s1.
What are the key properties of 2-(1H-benzimidazol-2-ylsulfanyl)-1-[(3R)-3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
2-(1H-benzimidazol-2-ylsulfanyl)-1-[(3R)-3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 472.57 g/mol, XLogP of 5.05, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-ylsulfanyl)-1-[(3R)-3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 41072458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).