1-[4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-2-(2-nitrophenoxy)ethanone

C19H16ClN3O4S — CID 1186174

IUPAC1-[4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-2-(2-nitrophenoxy)ethanone
SMILESCc1nn(C(=O)COc2ccccc2[N+](=O)[O-])c(C)c1Sc1ccc(Cl)cc1
InChIInChI=1S/C19H16ClN3O4S/c1-12-19(28-15-9-7-14(20)8-10-15)13(2)22(21-12)18(24)11-27-17-6-4-3-5-16(17)23(25)26/h3-10H,11H2,1-2H3
InChIKeyNHLLXSHOYVOELI-UHFFFAOYSA-N
MW417.87 g/mol
LogP4.93
Rot. Bonds6

About 1-[4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-2-(2-nitrophenoxy)ethanone

1-[4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-2-(2-nitrophenoxy)ethanone (PubChem CID 1186174) has the molecular formula C19H16ClN3O4S and a molecular weight of 417.87 g/mol. Its IUPAC name is 1-[4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-2-(2-nitrophenoxy)ethanone.

Molecular Properties

Compound Name1-[4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-2-(2-nitrophenoxy)ethanone
PubChem CID1186174
Molecular FormulaC19H16ClN3O4S
Molecular Weight417.87 g/mol
Exact Mass417.06
IUPAC Name1-[4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-2-(2-nitrophenoxy)ethanone
SMILESCc1nn(C(=O)COc2ccccc2[N+](=O)[O-])c(C)c1Sc1ccc(Cl)cc1
InChIInChI=1S/C19H16ClN3O4S/c1-12-19(28-15-9-7-14(20)8-10-15)13(2)22(21-12)18(24)11-27-17-6-4-3-5-16(17)23(25)26/h3-10H,11H2,1-2H3
InChIKeyNHLLXSHOYVOELI-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

1-(3,5-dimethyl-1H-pyrazol-1-yl)-2-(2-nitrophenoxy)ethanone
CID 748115
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
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
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-[3,5-Dimethyl-4-(2-nitrophenyl)sulfanylpyrazol-1-yl]-2-(4-methylphenoxy)ethanone
CID 1309793

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-2-(2-nitrophenoxy)ethanone?
The IUPAC name of 1-[4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-2-(2-nitrophenoxy)ethanone (CID 1186174) is 1-[4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-2-(2-nitrophenoxy)ethanone.
What is the SMILES notation for 1-[4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-2-(2-nitrophenoxy)ethanone?
The canonical SMILES for 1-[4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-2-(2-nitrophenoxy)ethanone is Cc1nn(C(=O)COc2ccccc2[N+](=O)[O-])c(C)c1Sc1ccc(Cl)cc1.
What is the InChIKey of 1-[4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-2-(2-nitrophenoxy)ethanone?
The InChIKey is NHLLXSHOYVOELI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN3O4S/c1-12-19(28-15-9-7-14(20)8-10-15)13(2)22(21-12)18(24)11-27-17-6-4-3-5-16(17)23(25)26/h3-10H,11H2,1-2H3.
What are the key properties of 1-[4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-2-(2-nitrophenoxy)ethanone?
1-[4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-2-(2-nitrophenoxy)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 1-[4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-2-(2-nitrophenoxy)ethanone is sourced from PubChem (CID 1186174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).