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

C19H16N4O6S — CID 2136462

IUPAC1-[3,5-dimethyl-4-(4-nitrophenyl)sulfanylpyrazol-1-yl]-2-(2-nitrophenoxy)ethanone
SMILESCc1nn(C(=O)COc2ccccc2[N+](=O)[O-])c(C)c1Sc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H16N4O6S/c1-12-19(30-15-9-7-14(8-10-15)22(25)26)13(2)21(20-12)18(24)11-29-17-6-4-3-5-16(17)23(27)28/h3-10H,11H2,1-2H3
InChIKeySMIQOGLLGXXNMI-UHFFFAOYSA-N
MW428.43 g/mol
LogP4.19
Rot. Bonds7

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

1-[3,5-dimethyl-4-(4-nitrophenyl)sulfanylpyrazol-1-yl]-2-(2-nitrophenoxy)ethanone (PubChem CID 2136462) has the molecular formula C19H16N4O6S and a molecular weight of 428.43 g/mol. Its IUPAC name is 1-[3,5-dimethyl-4-(4-nitrophenyl)sulfanylpyrazol-1-yl]-2-(2-nitrophenoxy)ethanone.

Molecular Properties

Compound Name1-[3,5-dimethyl-4-(4-nitrophenyl)sulfanylpyrazol-1-yl]-2-(2-nitrophenoxy)ethanone
PubChem CID2136462
Molecular FormulaC19H16N4O6S
Molecular Weight428.43 g/mol
Exact Mass428.08
IUPAC Name1-[3,5-dimethyl-4-(4-nitrophenyl)sulfanylpyrazol-1-yl]-2-(2-nitrophenoxy)ethanone
SMILESCc1nn(C(=O)COc2ccccc2[N+](=O)[O-])c(C)c1Sc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H16N4O6S/c1-12-19(30-15-9-7-14(8-10-15)22(25)26)13(2)21(20-12)18(24)11-29-17-6-4-3-5-16(17)23(27)28/h3-10H,11H2,1-2H3
InChIKeySMIQOGLLGXXNMI-UHFFFAOYSA-N
XLogP4.19
TPSA130.40 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.43
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-(5-fluoro-2-nitrophenoxy)acetamide
CID 4854584
1-{4-[(4-chlorophenyl)sulfanyl]-3,5-dimethyl-1H-pyrazol-1-yl}-2-(2-nitrophenoxy)ethan-1-one
CID 1186174
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
2-(4-chlorophenoxy)-1-{3,5-dimethyl-4-[(2-nitrophenyl)sulfanyl]-1H-pyrazol-1-yl}ethan-1-one
CID 1350605
1-[(4-chlorophenoxy)acetyl]-3,5-dimethyl-4-[(4-nitrophenyl)thio]-1H-pyrazole
CID 1351591
3,5-dimethyl-4-[(4-nitrophenyl)thio]-1-(phenoxyacetyl)-1H-pyrazole
CID 1540806
1-[3,5-Dimethyl-4-(2-nitrophenyl)sulfanylpyrazol-1-yl]-2-(2,4-dimethylphenoxy)ethanone
CID 1297199

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-dimethyl-4-(4-nitrophenyl)sulfanylpyrazol-1-yl]-2-(2-nitrophenoxy)ethanone?
The IUPAC name of 1-[3,5-dimethyl-4-(4-nitrophenyl)sulfanylpyrazol-1-yl]-2-(2-nitrophenoxy)ethanone (CID 2136462) is 1-[3,5-dimethyl-4-(4-nitrophenyl)sulfanylpyrazol-1-yl]-2-(2-nitrophenoxy)ethanone.
What is the SMILES notation for 1-[3,5-dimethyl-4-(4-nitrophenyl)sulfanylpyrazol-1-yl]-2-(2-nitrophenoxy)ethanone?
The canonical SMILES for 1-[3,5-dimethyl-4-(4-nitrophenyl)sulfanylpyrazol-1-yl]-2-(2-nitrophenoxy)ethanone is Cc1nn(C(=O)COc2ccccc2[N+](=O)[O-])c(C)c1Sc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-[3,5-dimethyl-4-(4-nitrophenyl)sulfanylpyrazol-1-yl]-2-(2-nitrophenoxy)ethanone?
The InChIKey is SMIQOGLLGXXNMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O6S/c1-12-19(30-15-9-7-14(8-10-15)22(25)26)13(2)21(20-12)18(24)11-29-17-6-4-3-5-16(17)23(27)28/h3-10H,11H2,1-2H3.
What are the key properties of 1-[3,5-dimethyl-4-(4-nitrophenyl)sulfanylpyrazol-1-yl]-2-(2-nitrophenoxy)ethanone?
1-[3,5-dimethyl-4-(4-nitrophenyl)sulfanylpyrazol-1-yl]-2-(2-nitrophenoxy)ethanone has a molecular weight of 428.43 g/mol, XLogP of 4.19, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-dimethyl-4-(4-nitrophenyl)sulfanylpyrazol-1-yl]-2-(2-nitrophenoxy)ethanone is sourced from PubChem (CID 2136462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).