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

C19H16FN3O4S — CID 1353008

IUPAC1-[3,5-dimethyl-4-(4-nitrophenyl)sulfanylpyrazol-1-yl]-2-(4-fluorophenoxy)ethanone
SMILESCc1nn(C(=O)COc2ccc(F)cc2)c(C)c1Sc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H16FN3O4S/c1-12-19(28-17-9-5-15(6-10-17)23(25)26)13(2)22(21-12)18(24)11-27-16-7-3-14(20)4-8-16/h3-10H,11H2,1-2H3
InChIKeyYMBDUDAAYSJGMX-UHFFFAOYSA-N
MW401.42 g/mol
LogP4.42
Rot. Bonds6

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

1-[3,5-dimethyl-4-(4-nitrophenyl)sulfanylpyrazol-1-yl]-2-(4-fluorophenoxy)ethanone (PubChem CID 1353008) has the molecular formula C19H16FN3O4S and a molecular weight of 401.42 g/mol. Its IUPAC name is 1-[3,5-dimethyl-4-(4-nitrophenyl)sulfanylpyrazol-1-yl]-2-(4-fluorophenoxy)ethanone.

Molecular Properties

Compound Name1-[3,5-dimethyl-4-(4-nitrophenyl)sulfanylpyrazol-1-yl]-2-(4-fluorophenoxy)ethanone
PubChem CID1353008
Molecular FormulaC19H16FN3O4S
Molecular Weight401.42 g/mol
Exact Mass401.08
IUPAC Name1-[3,5-dimethyl-4-(4-nitrophenyl)sulfanylpyrazol-1-yl]-2-(4-fluorophenoxy)ethanone
SMILESCc1nn(C(=O)COc2ccc(F)cc2)c(C)c1Sc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H16FN3O4S/c1-12-19(28-17-9-5-15(6-10-17)23(25)26)13(2)22(21-12)18(24)11-27-16-7-3-14(20)4-8-16/h3-10H,11H2,1-2H3
InChIKeyYMBDUDAAYSJGMX-UHFFFAOYSA-N
XLogP4.42
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 54.42
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
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
3-methyl-4-[(2-nitrophenyl)thio]-1-phenyl-1H-pyrazol-5-yl (4-fluorophenoxy)acetate
CID 2198223
methyl 2-({3-methyl-4-[(4-nitrophenyl)sulfanyl]-1-phenyl-1H-pyrazol-5-yl}oxy)acetate
CID 1306377
2-(4-chlorophenoxy)-1-{3,5-dimethyl-4-[(2-nitrophenyl)sulfanyl]-1H-pyrazol-1-yl}ethan-1-one
CID 1350605

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-dimethyl-4-(4-nitrophenyl)sulfanylpyrazol-1-yl]-2-(4-fluorophenoxy)ethanone?
The IUPAC name of 1-[3,5-dimethyl-4-(4-nitrophenyl)sulfanylpyrazol-1-yl]-2-(4-fluorophenoxy)ethanone (CID 1353008) is 1-[3,5-dimethyl-4-(4-nitrophenyl)sulfanylpyrazol-1-yl]-2-(4-fluorophenoxy)ethanone.
What is the SMILES notation for 1-[3,5-dimethyl-4-(4-nitrophenyl)sulfanylpyrazol-1-yl]-2-(4-fluorophenoxy)ethanone?
The canonical SMILES for 1-[3,5-dimethyl-4-(4-nitrophenyl)sulfanylpyrazol-1-yl]-2-(4-fluorophenoxy)ethanone is Cc1nn(C(=O)COc2ccc(F)cc2)c(C)c1Sc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-[3,5-dimethyl-4-(4-nitrophenyl)sulfanylpyrazol-1-yl]-2-(4-fluorophenoxy)ethanone?
The InChIKey is YMBDUDAAYSJGMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN3O4S/c1-12-19(28-17-9-5-15(6-10-17)23(25)26)13(2)22(21-12)18(24)11-27-16-7-3-14(20)4-8-16/h3-10H,11H2,1-2H3.
What are the key properties of 1-[3,5-dimethyl-4-(4-nitrophenyl)sulfanylpyrazol-1-yl]-2-(4-fluorophenoxy)ethanone?
1-[3,5-dimethyl-4-(4-nitrophenyl)sulfanylpyrazol-1-yl]-2-(4-fluorophenoxy)ethanone has a molecular weight of 401.42 g/mol, XLogP of 4.42, 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-(4-nitrophenyl)sulfanylpyrazol-1-yl]-2-(4-fluorophenoxy)ethanone is sourced from PubChem (CID 1353008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).