1-[3,5-dimethyl-4-(2-nitrophenyl)sulfanylpyrazol-1-yl]-2-(2,4-dimethylphenoxy)ethanone

C21H21N3O4S — CID 1297199

IUPAC1-[3,5-dimethyl-4-(2-nitrophenyl)sulfanylpyrazol-1-yl]-2-(2,4-dimethylphenoxy)ethanone
SMILESCc1ccc(OCC(=O)n2nc(C)c(Sc3ccccc3[N+](=O)[O-])c2C)c(C)c1
InChIInChI=1S/C21H21N3O4S/c1-13-9-10-18(14(2)11-13)28-12-20(25)23-16(4)21(15(3)22-23)29-19-8-6-5-7-17(19)24(26)27/h5-11H,12H2,1-4H3
InChIKeyIELFIVZXISEUAN-UHFFFAOYSA-N
MW411.48 g/mol
LogP4.90
Rot. Bonds6

About 1-[3,5-dimethyl-4-(2-nitrophenyl)sulfanylpyrazol-1-yl]-2-(2,4-dimethylphenoxy)ethanone

1-[3,5-dimethyl-4-(2-nitrophenyl)sulfanylpyrazol-1-yl]-2-(2,4-dimethylphenoxy)ethanone (PubChem CID 1297199) has the molecular formula C21H21N3O4S and a molecular weight of 411.48 g/mol. Its IUPAC name is 1-[3,5-dimethyl-4-(2-nitrophenyl)sulfanylpyrazol-1-yl]-2-(2,4-dimethylphenoxy)ethanone.

Molecular Properties

Compound Name1-[3,5-dimethyl-4-(2-nitrophenyl)sulfanylpyrazol-1-yl]-2-(2,4-dimethylphenoxy)ethanone
PubChem CID1297199
Molecular FormulaC21H21N3O4S
Molecular Weight411.48 g/mol
Exact Mass411.13
IUPAC Name1-[3,5-dimethyl-4-(2-nitrophenyl)sulfanylpyrazol-1-yl]-2-(2,4-dimethylphenoxy)ethanone
SMILESCc1ccc(OCC(=O)n2nc(C)c(Sc3ccccc3[N+](=O)[O-])c2C)c(C)c1
InChIInChI=1S/C21H21N3O4S/c1-13-9-10-18(14(2)11-13)28-12-20(25)23-16(4)21(15(3)22-23)29-19-8-6-5-7-17(19)24(26)27/h5-11H,12H2,1-4H3
InChIKeyIELFIVZXISEUAN-UHFFFAOYSA-N
XLogP4.90
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3,5-dimethyl-4-(2-nitrophenyl)sulfanylpyrazol-1-yl]-2-(2,4-dimethylphenoxy)ethanone?
The IUPAC name of 1-[3,5-dimethyl-4-(2-nitrophenyl)sulfanylpyrazol-1-yl]-2-(2,4-dimethylphenoxy)ethanone (CID 1297199) is 1-[3,5-dimethyl-4-(2-nitrophenyl)sulfanylpyrazol-1-yl]-2-(2,4-dimethylphenoxy)ethanone.
What is the SMILES notation for 1-[3,5-dimethyl-4-(2-nitrophenyl)sulfanylpyrazol-1-yl]-2-(2,4-dimethylphenoxy)ethanone?
The canonical SMILES for 1-[3,5-dimethyl-4-(2-nitrophenyl)sulfanylpyrazol-1-yl]-2-(2,4-dimethylphenoxy)ethanone is Cc1ccc(OCC(=O)n2nc(C)c(Sc3ccccc3[N+](=O)[O-])c2C)c(C)c1.
What is the InChIKey of 1-[3,5-dimethyl-4-(2-nitrophenyl)sulfanylpyrazol-1-yl]-2-(2,4-dimethylphenoxy)ethanone?
The InChIKey is IELFIVZXISEUAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4S/c1-13-9-10-18(14(2)11-13)28-12-20(25)23-16(4)21(15(3)22-23)29-19-8-6-5-7-17(19)24(26)27/h5-11H,12H2,1-4H3.
What are the key properties of 1-[3,5-dimethyl-4-(2-nitrophenyl)sulfanylpyrazol-1-yl]-2-(2,4-dimethylphenoxy)ethanone?
1-[3,5-dimethyl-4-(2-nitrophenyl)sulfanylpyrazol-1-yl]-2-(2,4-dimethylphenoxy)ethanone has a molecular weight of 411.48 g/mol, XLogP of 4.90, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-dimethyl-4-(2-nitrophenyl)sulfanylpyrazol-1-yl]-2-(2,4-dimethylphenoxy)ethanone is sourced from PubChem (CID 1297199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).