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

C21H18N2O3S — CID 5035618

IUPAC[3-(2-hydroxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone
SMILESCOc1ccc(C2=NN(C(=O)c3cccs3)C(c3ccccc3O)C2)cc1
InChIInChI=1S/C21H18N2O3S/c1-26-15-10-8-14(9-11-15)17-13-18(16-5-2-3-6-19(16)24)23(22-17)21(25)20-7-4-12-27-20/h2-12,18,24H,13H2,1H3
InChIKeyAXTQBBDRNAYVKG-UHFFFAOYSA-N
MW378.45 g/mol
LogP4.45
Rot. Bonds4

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

[3-(2-hydroxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone (PubChem CID 5035618) has the molecular formula C21H18N2O3S and a molecular weight of 378.45 g/mol. Its IUPAC name is [3-(2-hydroxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[3-(2-hydroxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone
PubChem CID5035618
Molecular FormulaC21H18N2O3S
Molecular Weight378.45 g/mol
Exact Mass378.10
IUPAC Name[3-(2-hydroxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone
SMILESCOc1ccc(C2=NN(C(=O)c3cccs3)C(c3ccccc3O)C2)cc1
InChIInChI=1S/C21H18N2O3S/c1-26-15-10-8-14(9-11-15)17-13-18(16-5-2-3-6-19(16)24)23(22-17)21(25)20-7-4-12-27-20/h2-12,18,24H,13H2,1H3
InChIKeyAXTQBBDRNAYVKG-UHFFFAOYSA-N
XLogP4.45
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(2-hydroxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone?
The IUPAC name of [3-(2-hydroxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone (CID 5035618) is [3-(2-hydroxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [3-(2-hydroxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [3-(2-hydroxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone is COc1ccc(C2=NN(C(=O)c3cccs3)C(c3ccccc3O)C2)cc1.
What is the InChIKey of [3-(2-hydroxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone?
The InChIKey is AXTQBBDRNAYVKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O3S/c1-26-15-10-8-14(9-11-15)17-13-18(16-5-2-3-6-19(16)24)23(22-17)21(25)20-7-4-12-27-20/h2-12,18,24H,13H2,1H3.
What are the key properties of [3-(2-hydroxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone?
[3-(2-hydroxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone has a molecular weight of 378.45 g/mol, XLogP of 4.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-hydroxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 5035618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).