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

C19H16ClN3O4S — CID 1351591

IUPAC2-(4-chlorophenoxy)-1-[3,5-dimethyl-4-(4-nitrophenyl)sulfanylpyrazol-1-yl]ethanone
SMILESCc1nn(C(=O)COc2ccc(Cl)cc2)c(C)c1Sc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H16ClN3O4S/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
InChIKeyLSOZOUPBVQUNAW-UHFFFAOYSA-N
MW417.87 g/mol
LogP4.93
Rot. Bonds6

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

2-(4-chlorophenoxy)-1-[3,5-dimethyl-4-(4-nitrophenyl)sulfanylpyrazol-1-yl]ethanone (PubChem CID 1351591) has the molecular formula C19H16ClN3O4S and a molecular weight of 417.87 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-1-[3,5-dimethyl-4-(4-nitrophenyl)sulfanylpyrazol-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-chlorophenoxy)-1-[3,5-dimethyl-4-(4-nitrophenyl)sulfanylpyrazol-1-yl]ethanone
PubChem CID1351591
Molecular FormulaC19H16ClN3O4S
Molecular Weight417.87 g/mol
Exact Mass417.06
IUPAC Name2-(4-chlorophenoxy)-1-[3,5-dimethyl-4-(4-nitrophenyl)sulfanylpyrazol-1-yl]ethanone
SMILESCc1nn(C(=O)COc2ccc(Cl)cc2)c(C)c1Sc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H16ClN3O4S/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
InChIKeyLSOZOUPBVQUNAW-UHFFFAOYSA-N
XLogP4.93
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.87
LogP ≤ 54.93
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

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
2-(4-chlorophenoxy)-1-(3,5-dimethyl-4-(phenylthio)-1H-pyrazol-1-yl)ethanone
CID 1352732
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
1-[4-(4-Chlorophenylthio)-3,5-dimethylpyrazolyl]-2-phenoxyethan-1-one
CID 1186170
2-(4-chlorophenoxy)-1-{3,5-dimethyl-4-[(2-nitrophenyl)sulfanyl]-1H-pyrazol-1-yl}ethan-1-one
CID 1350605
3,5-dimethyl-4-[(4-nitrophenyl)thio]-1-(phenoxyacetyl)-1H-pyrazole
CID 1540806
4-(2,4-Dichlorophenoxy)-1-[3,5-dimethyl-4-(2-nitrophenyl)sulfanylpyrazol-1-yl]butan-1-one
CID 2136466
2-{4-[(4-chlorophenyl)sulfanyl]-3,5-dimethyl-1H-pyrazol-1-yl}-2-oxoethyl 2,3,4,5,6-pentafluorophenyl ether
CID 4337746
1-[(4-chlorophenoxy)acetyl]-3,5-dimethyl-4-[(4-methylphenyl)thio]-1H-pyrazole
CID 1185496

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-1-[3,5-dimethyl-4-(4-nitrophenyl)sulfanylpyrazol-1-yl]ethanone?
The IUPAC name of 2-(4-chlorophenoxy)-1-[3,5-dimethyl-4-(4-nitrophenyl)sulfanylpyrazol-1-yl]ethanone (CID 1351591) is 2-(4-chlorophenoxy)-1-[3,5-dimethyl-4-(4-nitrophenyl)sulfanylpyrazol-1-yl]ethanone.
What is the SMILES notation for 2-(4-chlorophenoxy)-1-[3,5-dimethyl-4-(4-nitrophenyl)sulfanylpyrazol-1-yl]ethanone?
The canonical SMILES for 2-(4-chlorophenoxy)-1-[3,5-dimethyl-4-(4-nitrophenyl)sulfanylpyrazol-1-yl]ethanone is Cc1nn(C(=O)COc2ccc(Cl)cc2)c(C)c1Sc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-(4-chlorophenoxy)-1-[3,5-dimethyl-4-(4-nitrophenyl)sulfanylpyrazol-1-yl]ethanone?
The InChIKey is LSOZOUPBVQUNAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN3O4S/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 2-(4-chlorophenoxy)-1-[3,5-dimethyl-4-(4-nitrophenyl)sulfanylpyrazol-1-yl]ethanone?
2-(4-chlorophenoxy)-1-[3,5-dimethyl-4-(4-nitrophenyl)sulfanylpyrazol-1-yl]ethanone has a molecular weight of 417.87 g/mol, XLogP of 4.93, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)-1-[3,5-dimethyl-4-(4-nitrophenyl)sulfanylpyrazol-1-yl]ethanone is sourced from PubChem (CID 1351591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).