[5-(3,4-dimethoxyphenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone

C23H22N2O4S — CID 2964802

IUPAC[5-(3,4-dimethoxyphenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone
SMILESCOc1ccc(C2=NN(C(=O)c3cccs3)C(c3ccccc3OC)C2)cc1OC
InChIInChI=1S/C23H22N2O4S/c1-27-19-8-5-4-7-16(19)18-14-17(15-10-11-20(28-2)21(13-15)29-3)24-25(18)23(26)22-9-6-12-30-22/h4-13,18H,14H2,1-3H3
InChIKeyAUQSTOXOSHRUFZ-UHFFFAOYSA-N
MW422.51 g/mol
LogP4.77
Rot. Bonds6

About [5-(3,4-dimethoxyphenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone

[5-(3,4-dimethoxyphenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone (PubChem CID 2964802) has the molecular formula C23H22N2O4S and a molecular weight of 422.51 g/mol. Its IUPAC name is [5-(3,4-dimethoxyphenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[5-(3,4-dimethoxyphenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone
PubChem CID2964802
Molecular FormulaC23H22N2O4S
Molecular Weight422.51 g/mol
Exact Mass422.13
IUPAC Name[5-(3,4-dimethoxyphenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone
SMILESCOc1ccc(C2=NN(C(=O)c3cccs3)C(c3ccccc3OC)C2)cc1OC
InChIInChI=1S/C23H22N2O4S/c1-27-19-8-5-4-7-16(19)18-14-17(15-10-11-20(28-2)21(13-15)29-3)24-25(18)23(26)22-9-6-12-30-22/h4-13,18H,14H2,1-3H3
InChIKeyAUQSTOXOSHRUFZ-UHFFFAOYSA-N
XLogP4.77
TPSA60.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [5-(3,4-dimethoxyphenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone?
The IUPAC name of [5-(3,4-dimethoxyphenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone (CID 2964802) is [5-(3,4-dimethoxyphenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [5-(3,4-dimethoxyphenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [5-(3,4-dimethoxyphenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone is COc1ccc(C2=NN(C(=O)c3cccs3)C(c3ccccc3OC)C2)cc1OC.
What is the InChIKey of [5-(3,4-dimethoxyphenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone?
The InChIKey is AUQSTOXOSHRUFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O4S/c1-27-19-8-5-4-7-16(19)18-14-17(15-10-11-20(28-2)21(13-15)29-3)24-25(18)23(26)22-9-6-12-30-22/h4-13,18H,14H2,1-3H3.
What are the key properties of [5-(3,4-dimethoxyphenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone?
[5-(3,4-dimethoxyphenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone has a molecular weight of 422.51 g/mol, XLogP of 4.77, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3,4-dimethoxyphenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 2964802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).