1-[3-(3,4-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-[(2-phenyl-1H-indol-3-yl)sulfanyl]ethanone

C34H31N3O4S — CID 5219800

IUPAC1-[3-(3,4-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-[(2-phenyl-1H-indol-3-yl)sulfanyl]ethanone
SMILESCOc1ccc(C2=NN(C(=O)CSc3c(-c4ccccc4)[nH]c4ccccc34)C(c3ccc(OC)c(OC)c3)C2)cc1
InChIInChI=1S/C34H31N3O4S/c1-39-25-16-13-22(14-17-25)28-20-29(24-15-18-30(40-2)31(19-24)41-3)37(36-28)32(38)21-42-34-26-11-7-8-12-27(26)35-33(34)23-9-5-4-6-10-23/h4-19,29,35H,20-21H2,1-3H3
InChIKeyBBKDEMOIQKVUCI-UHFFFAOYSA-N
MW577.71 g/mol
LogP7.33
Rot. Bonds9

About 1-[3-(3,4-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-[(2-phenyl-1H-indol-3-yl)sulfanyl]ethanone

1-[3-(3,4-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-[(2-phenyl-1H-indol-3-yl)sulfanyl]ethanone (PubChem CID 5219800) has the molecular formula C34H31N3O4S and a molecular weight of 577.71 g/mol. Its IUPAC name is 1-[3-(3,4-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-[(2-phenyl-1H-indol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-[3-(3,4-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-[(2-phenyl-1H-indol-3-yl)sulfanyl]ethanone
PubChem CID5219800
Molecular FormulaC34H31N3O4S
Molecular Weight577.71 g/mol
Exact Mass577.20
IUPAC Name1-[3-(3,4-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-[(2-phenyl-1H-indol-3-yl)sulfanyl]ethanone
SMILESCOc1ccc(C2=NN(C(=O)CSc3c(-c4ccccc4)[nH]c4ccccc34)C(c3ccc(OC)c(OC)c3)C2)cc1
InChIInChI=1S/C34H31N3O4S/c1-39-25-16-13-22(14-17-25)28-20-29(24-15-18-30(40-2)31(19-24)41-3)37(36-28)32(38)21-42-34-26-11-7-8-12-27(26)35-33(34)23-9-5-4-6-10-23/h4-19,29,35H,20-21H2,1-3H3
InChIKeyBBKDEMOIQKVUCI-UHFFFAOYSA-N
XLogP7.33
TPSA76.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.71
LogP ≤ 57.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-chloro-1-[3-(3,4-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 66488625
2-chloro-1-[3-(3,4-dimethoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 66488358
2-(1H-benzimidazol-2-ylsulfanyl)-1-[(3R)-3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 41072458
[2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate
CID 41132580
1-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-pyrimidin-2-ylsulfanylethanone
CID 7689315
4-[2-[3-(3,4-dimethoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]benzaldehyde
CID 66488250
N-[2-[(3S)-3-(3,4-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide
CID 93130490
1-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-pyridin-2-ylsulfanylethanone
CID 40550554
4-[(3R)-5-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 7126118
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 4884205
1-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]propan-1-one
CID 2960227
1-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 16518809

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,4-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-[(2-phenyl-1H-indol-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-[3-(3,4-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-[(2-phenyl-1H-indol-3-yl)sulfanyl]ethanone (CID 5219800) is 1-[3-(3,4-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-[(2-phenyl-1H-indol-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-[3-(3,4-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-[(2-phenyl-1H-indol-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-[3-(3,4-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-[(2-phenyl-1H-indol-3-yl)sulfanyl]ethanone is COc1ccc(C2=NN(C(=O)CSc3c(-c4ccccc4)[nH]c4ccccc34)C(c3ccc(OC)c(OC)c3)C2)cc1.
What is the InChIKey of 1-[3-(3,4-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-[(2-phenyl-1H-indol-3-yl)sulfanyl]ethanone?
The InChIKey is BBKDEMOIQKVUCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31N3O4S/c1-39-25-16-13-22(14-17-25)28-20-29(24-15-18-30(40-2)31(19-24)41-3)37(36-28)32(38)21-42-34-26-11-7-8-12-27(26)35-33(34)23-9-5-4-6-10-23/h4-19,29,35H,20-21H2,1-3H3.
What are the key properties of 1-[3-(3,4-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-[(2-phenyl-1H-indol-3-yl)sulfanyl]ethanone?
1-[3-(3,4-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-[(2-phenyl-1H-indol-3-yl)sulfanyl]ethanone has a molecular weight of 577.71 g/mol, XLogP of 7.33, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,4-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-[(2-phenyl-1H-indol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 5219800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).