4-(2,4-dichlorophenoxy)-1-[3,5-dimethyl-4-(2-nitrophenyl)sulfanylpyrazol-1-yl]butan-1-one

C21H19Cl2N3O4S — CID 2136466

IUPAC4-(2,4-dichlorophenoxy)-1-[3,5-dimethyl-4-(2-nitrophenyl)sulfanylpyrazol-1-yl]butan-1-one
SMILESCc1nn(C(=O)CCCOc2ccc(Cl)cc2Cl)c(C)c1Sc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C21H19Cl2N3O4S/c1-13-21(31-19-7-4-3-6-17(19)26(28)29)14(2)25(24-13)20(27)8-5-11-30-18-10-9-15(22)12-16(18)23/h3-4,6-7,9-10,12H,5,8,11H2,1-2H3
InChIKeyFNVAMAKVVDESRD-UHFFFAOYSA-N
MW480.37 g/mol
LogP6.37
Rot. Bonds8

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

4-(2,4-dichlorophenoxy)-1-[3,5-dimethyl-4-(2-nitrophenyl)sulfanylpyrazol-1-yl]butan-1-one (PubChem CID 2136466) has the molecular formula C21H19Cl2N3O4S and a molecular weight of 480.37 g/mol. Its IUPAC name is 4-(2,4-dichlorophenoxy)-1-[3,5-dimethyl-4-(2-nitrophenyl)sulfanylpyrazol-1-yl]butan-1-one.

Molecular Properties

Compound Name4-(2,4-dichlorophenoxy)-1-[3,5-dimethyl-4-(2-nitrophenyl)sulfanylpyrazol-1-yl]butan-1-one
PubChem CID2136466
Molecular FormulaC21H19Cl2N3O4S
Molecular Weight480.37 g/mol
Exact Mass479.05
IUPAC Name4-(2,4-dichlorophenoxy)-1-[3,5-dimethyl-4-(2-nitrophenyl)sulfanylpyrazol-1-yl]butan-1-one
SMILESCc1nn(C(=O)CCCOc2ccc(Cl)cc2Cl)c(C)c1Sc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C21H19Cl2N3O4S/c1-13-21(31-19-7-4-3-6-17(19)26(28)29)14(2)25(24-13)20(27)8-5-11-30-18-10-9-15(22)12-16(18)23/h3-4,6-7,9-10,12H,5,8,11H2,1-2H3
InChIKeyFNVAMAKVVDESRD-UHFFFAOYSA-N
XLogP6.37
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.37
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-{4-[(4-chlorophenyl)sulfanyl]-3,5-dimethyl-1H-pyrazol-1-yl}-2-(2-nitrophenoxy)ethan-1-one
CID 1186174
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
1-Tert-butyl-3-methyl-4-[(2-nitrophenyl)sulfanyl]-1H-pyrazol-5-YL 2-(4-chlorophenoxy)acetate
CID 2153809
4-[(4-chlorophenyl)thio]-3,5-dimethyl-1-[(4-nitrophenoxy)acetyl]-1H-pyrazole
CID 1352313
3,5-dimethyl-4-[(2-nitrophenyl)thio]-1-(phenoxyacetyl)-1H-pyrazole
CID 1352594
2-(2,4-Dichlorophenoxy)-1-[3,5-dimethyl-4-(2-nitrophenyl)sulfanylpyrazol-1-yl]ethanone
CID 1536406
[1-Tert-butyl-3-methyl-4-(2-nitrophenyl)sulfanylpyrazol-5-yl] 2-(2,4-dichlorophenoxy)acetate
CID 3642404
[3-Methyl-4-(2-nitrophenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-(2,4-dichlorophenoxy)acetate
CID 4282578

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dichlorophenoxy)-1-[3,5-dimethyl-4-(2-nitrophenyl)sulfanylpyrazol-1-yl]butan-1-one?
The IUPAC name of 4-(2,4-dichlorophenoxy)-1-[3,5-dimethyl-4-(2-nitrophenyl)sulfanylpyrazol-1-yl]butan-1-one (CID 2136466) is 4-(2,4-dichlorophenoxy)-1-[3,5-dimethyl-4-(2-nitrophenyl)sulfanylpyrazol-1-yl]butan-1-one.
What is the SMILES notation for 4-(2,4-dichlorophenoxy)-1-[3,5-dimethyl-4-(2-nitrophenyl)sulfanylpyrazol-1-yl]butan-1-one?
The canonical SMILES for 4-(2,4-dichlorophenoxy)-1-[3,5-dimethyl-4-(2-nitrophenyl)sulfanylpyrazol-1-yl]butan-1-one is Cc1nn(C(=O)CCCOc2ccc(Cl)cc2Cl)c(C)c1Sc1ccccc1[N+](=O)[O-].
What is the InChIKey of 4-(2,4-dichlorophenoxy)-1-[3,5-dimethyl-4-(2-nitrophenyl)sulfanylpyrazol-1-yl]butan-1-one?
The InChIKey is FNVAMAKVVDESRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2N3O4S/c1-13-21(31-19-7-4-3-6-17(19)26(28)29)14(2)25(24-13)20(27)8-5-11-30-18-10-9-15(22)12-16(18)23/h3-4,6-7,9-10,12H,5,8,11H2,1-2H3.
What are the key properties of 4-(2,4-dichlorophenoxy)-1-[3,5-dimethyl-4-(2-nitrophenyl)sulfanylpyrazol-1-yl]butan-1-one?
4-(2,4-dichlorophenoxy)-1-[3,5-dimethyl-4-(2-nitrophenyl)sulfanylpyrazol-1-yl]butan-1-one has a molecular weight of 480.37 g/mol, XLogP of 6.37, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dichlorophenoxy)-1-[3,5-dimethyl-4-(2-nitrophenyl)sulfanylpyrazol-1-yl]butan-1-one is sourced from PubChem (CID 2136466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).