1-[5-(3,4-dimethoxyphenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone

C17H18N2O3S — CID 2952694

IUPAC1-[5-(3,4-dimethoxyphenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
SMILESCOc1ccc(C2=NN(C(C)=O)C(c3cccs3)C2)cc1OC
InChIInChI=1S/C17H18N2O3S/c1-11(20)19-14(17-5-4-8-23-17)10-13(18-19)12-6-7-15(21-2)16(9-12)22-3/h4-9,14H,10H2,1-3H3
InChIKeyRNPSRUXKALCOTR-UHFFFAOYSA-N
MW330.41 g/mol
LogP3.46
Rot. Bonds4

About 1-[5-(3,4-dimethoxyphenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone

1-[5-(3,4-dimethoxyphenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 2952694) has the molecular formula C17H18N2O3S and a molecular weight of 330.41 g/mol. Its IUPAC name is 1-[5-(3,4-dimethoxyphenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name1-[5-(3,4-dimethoxyphenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID2952694
Molecular FormulaC17H18N2O3S
Molecular Weight330.41 g/mol
Exact Mass330.10
IUPAC Name1-[5-(3,4-dimethoxyphenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
SMILESCOc1ccc(C2=NN(C(C)=O)C(c3cccs3)C2)cc1OC
InChIInChI=1S/C17H18N2O3S/c1-11(20)19-14(17-5-4-8-23-17)10-13(18-19)12-6-7-15(21-2)16(9-12)22-3/h4-9,14H,10H2,1-3H3
InChIKeyRNPSRUXKALCOTR-UHFFFAOYSA-N
XLogP3.46
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(3,4-dimethoxyphenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 1-[5-(3,4-dimethoxyphenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone (CID 2952694) is 1-[5-(3,4-dimethoxyphenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 1-[5-(3,4-dimethoxyphenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 1-[5-(3,4-dimethoxyphenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone is COc1ccc(C2=NN(C(C)=O)C(c3cccs3)C2)cc1OC.
What is the InChIKey of 1-[5-(3,4-dimethoxyphenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is RNPSRUXKALCOTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3S/c1-11(20)19-14(17-5-4-8-23-17)10-13(18-19)12-6-7-15(21-2)16(9-12)22-3/h4-9,14H,10H2,1-3H3.
What are the key properties of 1-[5-(3,4-dimethoxyphenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone?
1-[5-(3,4-dimethoxyphenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 330.41 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3,4-dimethoxyphenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 2952694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).