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

C20H19N3O4S — CID 1309793

IUPAC1-[3,5-dimethyl-4-(2-nitrophenyl)sulfanylpyrazol-1-yl]-2-(4-methylphenoxy)ethanone
SMILESCc1ccc(OCC(=O)n2nc(C)c(Sc3ccccc3[N+](=O)[O-])c2C)cc1
InChIInChI=1S/C20H19N3O4S/c1-13-8-10-16(11-9-13)27-12-19(24)22-15(3)20(14(2)21-22)28-18-7-5-4-6-17(18)23(25)26/h4-11H,12H2,1-3H3
InChIKeyHQIIOJHVCICVBX-UHFFFAOYSA-N
MW397.46 g/mol
LogP4.59
Rot. Bonds6

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

1-[3,5-dimethyl-4-(2-nitrophenyl)sulfanylpyrazol-1-yl]-2-(4-methylphenoxy)ethanone (PubChem CID 1309793) has the molecular formula C20H19N3O4S and a molecular weight of 397.46 g/mol. Its IUPAC name is 1-[3,5-dimethyl-4-(2-nitrophenyl)sulfanylpyrazol-1-yl]-2-(4-methylphenoxy)ethanone.

Molecular Properties

Compound Name1-[3,5-dimethyl-4-(2-nitrophenyl)sulfanylpyrazol-1-yl]-2-(4-methylphenoxy)ethanone
PubChem CID1309793
Molecular FormulaC20H19N3O4S
Molecular Weight397.46 g/mol
Exact Mass397.11
IUPAC Name1-[3,5-dimethyl-4-(2-nitrophenyl)sulfanylpyrazol-1-yl]-2-(4-methylphenoxy)ethanone
SMILESCc1ccc(OCC(=O)n2nc(C)c(Sc3ccccc3[N+](=O)[O-])c2C)cc1
InChIInChI=1S/C20H19N3O4S/c1-13-8-10-16(11-9-13)27-12-19(24)22-15(3)20(14(2)21-22)28-18-7-5-4-6-17(18)23(25)26/h4-11H,12H2,1-3H3
InChIKeyHQIIOJHVCICVBX-UHFFFAOYSA-N
XLogP4.59
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 54.59
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-(4-methylphenoxy)ethanone?
The IUPAC name of 1-[3,5-dimethyl-4-(2-nitrophenyl)sulfanylpyrazol-1-yl]-2-(4-methylphenoxy)ethanone (CID 1309793) is 1-[3,5-dimethyl-4-(2-nitrophenyl)sulfanylpyrazol-1-yl]-2-(4-methylphenoxy)ethanone.
What is the SMILES notation for 1-[3,5-dimethyl-4-(2-nitrophenyl)sulfanylpyrazol-1-yl]-2-(4-methylphenoxy)ethanone?
The canonical SMILES for 1-[3,5-dimethyl-4-(2-nitrophenyl)sulfanylpyrazol-1-yl]-2-(4-methylphenoxy)ethanone is Cc1ccc(OCC(=O)n2nc(C)c(Sc3ccccc3[N+](=O)[O-])c2C)cc1.
What is the InChIKey of 1-[3,5-dimethyl-4-(2-nitrophenyl)sulfanylpyrazol-1-yl]-2-(4-methylphenoxy)ethanone?
The InChIKey is HQIIOJHVCICVBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O4S/c1-13-8-10-16(11-9-13)27-12-19(24)22-15(3)20(14(2)21-22)28-18-7-5-4-6-17(18)23(25)26/h4-11H,12H2,1-3H3.
What are the key properties of 1-[3,5-dimethyl-4-(2-nitrophenyl)sulfanylpyrazol-1-yl]-2-(4-methylphenoxy)ethanone?
1-[3,5-dimethyl-4-(2-nitrophenyl)sulfanylpyrazol-1-yl]-2-(4-methylphenoxy)ethanone has a molecular weight of 397.46 g/mol, XLogP of 4.59, 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-(4-methylphenoxy)ethanone is sourced from PubChem (CID 1309793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).