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

C22H20N2O3S — CID 3317235

IUPAC[3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone
SMILESCOc1ccc(C2=NN(C(=O)c3cccs3)C(c3ccc(OC)cc3)C2)cc1
InChIInChI=1S/C22H20N2O3S/c1-26-17-9-5-15(6-10-17)19-14-20(16-7-11-18(27-2)12-8-16)24(23-19)22(25)21-4-3-13-28-21/h3-13,20H,14H2,1-2H3
InChIKeyPPSOGJVBAUGEGW-UHFFFAOYSA-N
MW392.48 g/mol
LogP4.76
Rot. Bonds5

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

[3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone (PubChem CID 3317235) has the molecular formula C22H20N2O3S and a molecular weight of 392.48 g/mol. Its IUPAC name is [3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone
PubChem CID3317235
Molecular FormulaC22H20N2O3S
Molecular Weight392.48 g/mol
Exact Mass392.12
IUPAC Name[3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone
SMILESCOc1ccc(C2=NN(C(=O)c3cccs3)C(c3ccc(OC)cc3)C2)cc1
InChIInChI=1S/C22H20N2O3S/c1-26-17-9-5-15(6-10-17)19-14-20(16-7-11-18(27-2)12-8-16)24(23-19)22(25)21-4-3-13-28-21/h3-13,20H,14H2,1-2H3
InChIKeyPPSOGJVBAUGEGW-UHFFFAOYSA-N
XLogP4.76
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone?
The IUPAC name of [3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone (CID 3317235) is [3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone is COc1ccc(C2=NN(C(=O)c3cccs3)C(c3ccc(OC)cc3)C2)cc1.
What is the InChIKey of [3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone?
The InChIKey is PPSOGJVBAUGEGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O3S/c1-26-17-9-5-15(6-10-17)19-14-20(16-7-11-18(27-2)12-8-16)24(23-19)22(25)21-4-3-13-28-21/h3-13,20H,14H2,1-2H3.
What are the key properties of [3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone?
[3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone has a molecular weight of 392.48 g/mol, XLogP of 4.76, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 3317235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).