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

C19H17N3O4S — CID 1352594

IUPAC1-[3,5-dimethyl-4-(2-nitrophenyl)sulfanylpyrazol-1-yl]-2-phenoxyethanone
SMILESCc1nn(C(=O)COc2ccccc2)c(C)c1Sc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C19H17N3O4S/c1-13-19(27-17-11-7-6-10-16(17)22(24)25)14(2)21(20-13)18(23)12-26-15-8-4-3-5-9-15/h3-11H,12H2,1-2H3
InChIKeyMCNQFFUAFNTNNL-UHFFFAOYSA-N
MW383.43 g/mol
LogP4.28
Rot. Bonds6

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

1-[3,5-dimethyl-4-(2-nitrophenyl)sulfanylpyrazol-1-yl]-2-phenoxyethanone (PubChem CID 1352594) has the molecular formula C19H17N3O4S and a molecular weight of 383.43 g/mol. Its IUPAC name is 1-[3,5-dimethyl-4-(2-nitrophenyl)sulfanylpyrazol-1-yl]-2-phenoxyethanone.

Molecular Properties

Compound Name1-[3,5-dimethyl-4-(2-nitrophenyl)sulfanylpyrazol-1-yl]-2-phenoxyethanone
PubChem CID1352594
Molecular FormulaC19H17N3O4S
Molecular Weight383.43 g/mol
Exact Mass383.09
IUPAC Name1-[3,5-dimethyl-4-(2-nitrophenyl)sulfanylpyrazol-1-yl]-2-phenoxyethanone
SMILESCc1nn(C(=O)COc2ccccc2)c(C)c1Sc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C19H17N3O4S/c1-13-19(27-17-11-7-6-10-16(17)22(24)25)14(2)21(20-13)18(23)12-26-15-8-4-3-5-9-15/h3-11H,12H2,1-2H3
InChIKeyMCNQFFUAFNTNNL-UHFFFAOYSA-N
XLogP4.28
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 54.28
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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Related Compounds

1-(3,5-dimethyl-1H-pyrazol-1-yl)-2-(2-nitrophenoxy)ethanone
CID 748115
1-(3,5-dimethyl-1H-pyrazol-1-yl)-2-(4-nitrophenoxy)ethanone
CID 675601
3,5-dimethyl-1-(phenoxyacetyl)-4-(phenylthio)-1H-pyrazole
CID 752125
1-{4-[(4-chlorophenyl)sulfanyl]-3,5-dimethyl-1H-pyrazol-1-yl}-2-(2-nitrophenoxy)ethan-1-one
CID 1186174
1-{3,5-dimethyl-4-[(4-nitrophenyl)sulfanyl]-1H-pyrazol-1-yl}-2-(2-nitrophenoxy)ethan-1-one
CID 2136462
1-(3,5-dimethyl-4-(p-tolylthio)-1H-pyrazol-1-yl)-2-(4-fluorophenoxy)ethanone
CID 1191530
3,5-dimethyl-4-[(4-methylphenyl)thio]-1-(phenoxyacetyl)-1H-pyrazole
CID 1351690
2-(4-chlorophenoxy)-1-(3,5-dimethyl-4-(phenylthio)-1H-pyrazol-1-yl)ethanone
CID 1352732
1-[(2-bromophenoxy)acetyl]-3,5-dimethyl-4-(phenylthio)-1H-pyrazole
CID 1184198
1-[(4-fluorophenoxy)acetyl]-3,5-dimethyl-4-(phenylthio)-1H-pyrazole
CID 1185495
1-[3,5-Dimethyl-4-(2-nitrophenyl)sulfanylpyrazol-1-yl]-2-(4-fluorophenoxy)ethanone
CID 1350638
1-[3,5-Dimethyl-4-(4-nitrophenyl)sulfanylpyrazol-1-yl]-2-(4-fluorophenoxy)ethanone
CID 1353008

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-dimethyl-4-(2-nitrophenyl)sulfanylpyrazol-1-yl]-2-phenoxyethanone?
The IUPAC name of 1-[3,5-dimethyl-4-(2-nitrophenyl)sulfanylpyrazol-1-yl]-2-phenoxyethanone (CID 1352594) is 1-[3,5-dimethyl-4-(2-nitrophenyl)sulfanylpyrazol-1-yl]-2-phenoxyethanone.
What is the SMILES notation for 1-[3,5-dimethyl-4-(2-nitrophenyl)sulfanylpyrazol-1-yl]-2-phenoxyethanone?
The canonical SMILES for 1-[3,5-dimethyl-4-(2-nitrophenyl)sulfanylpyrazol-1-yl]-2-phenoxyethanone is Cc1nn(C(=O)COc2ccccc2)c(C)c1Sc1ccccc1[N+](=O)[O-].
What is the InChIKey of 1-[3,5-dimethyl-4-(2-nitrophenyl)sulfanylpyrazol-1-yl]-2-phenoxyethanone?
The InChIKey is MCNQFFUAFNTNNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O4S/c1-13-19(27-17-11-7-6-10-16(17)22(24)25)14(2)21(20-13)18(23)12-26-15-8-4-3-5-9-15/h3-11H,12H2,1-2H3.
What are the key properties of 1-[3,5-dimethyl-4-(2-nitrophenyl)sulfanylpyrazol-1-yl]-2-phenoxyethanone?
1-[3,5-dimethyl-4-(2-nitrophenyl)sulfanylpyrazol-1-yl]-2-phenoxyethanone has a molecular weight of 383.43 g/mol, XLogP of 4.28, 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-phenoxyethanone is sourced from PubChem (CID 1352594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).