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

C19H16BrN3O4S — CID 1327608

IUPAC2-(2-bromophenoxy)-1-[3,5-dimethyl-4-(2-nitrophenyl)sulfanylpyrazol-1-yl]ethanone
SMILESCc1nn(C(=O)COc2ccccc2Br)c(C)c1Sc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C19H16BrN3O4S/c1-12-19(28-17-10-6-4-8-15(17)23(25)26)13(2)22(21-12)18(24)11-27-16-9-5-3-7-14(16)20/h3-10H,11H2,1-2H3
InChIKeyBEFDJZUHRKHVDJ-UHFFFAOYSA-N
MW462.33 g/mol
LogP5.04
Rot. Bonds6

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

2-(2-bromophenoxy)-1-[3,5-dimethyl-4-(2-nitrophenyl)sulfanylpyrazol-1-yl]ethanone (PubChem CID 1327608) has the molecular formula C19H16BrN3O4S and a molecular weight of 462.33 g/mol. Its IUPAC name is 2-(2-bromophenoxy)-1-[3,5-dimethyl-4-(2-nitrophenyl)sulfanylpyrazol-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-bromophenoxy)-1-[3,5-dimethyl-4-(2-nitrophenyl)sulfanylpyrazol-1-yl]ethanone
PubChem CID1327608
Molecular FormulaC19H16BrN3O4S
Molecular Weight462.33 g/mol
Exact Mass461.00
IUPAC Name2-(2-bromophenoxy)-1-[3,5-dimethyl-4-(2-nitrophenyl)sulfanylpyrazol-1-yl]ethanone
SMILESCc1nn(C(=O)COc2ccccc2Br)c(C)c1Sc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C19H16BrN3O4S/c1-12-19(28-17-10-6-4-8-15(17)23(25)26)13(2)22(21-12)18(24)11-27-16-9-5-3-7-14(16)20/h3-10H,11H2,1-2H3
InChIKeyBEFDJZUHRKHVDJ-UHFFFAOYSA-N
XLogP5.04
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.33
LogP ≤ 55.04
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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Frequently Asked Questions

What is the IUPAC name of 2-(2-bromophenoxy)-1-[3,5-dimethyl-4-(2-nitrophenyl)sulfanylpyrazol-1-yl]ethanone?
The IUPAC name of 2-(2-bromophenoxy)-1-[3,5-dimethyl-4-(2-nitrophenyl)sulfanylpyrazol-1-yl]ethanone (CID 1327608) is 2-(2-bromophenoxy)-1-[3,5-dimethyl-4-(2-nitrophenyl)sulfanylpyrazol-1-yl]ethanone.
What is the SMILES notation for 2-(2-bromophenoxy)-1-[3,5-dimethyl-4-(2-nitrophenyl)sulfanylpyrazol-1-yl]ethanone?
The canonical SMILES for 2-(2-bromophenoxy)-1-[3,5-dimethyl-4-(2-nitrophenyl)sulfanylpyrazol-1-yl]ethanone is Cc1nn(C(=O)COc2ccccc2Br)c(C)c1Sc1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-(2-bromophenoxy)-1-[3,5-dimethyl-4-(2-nitrophenyl)sulfanylpyrazol-1-yl]ethanone?
The InChIKey is BEFDJZUHRKHVDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrN3O4S/c1-12-19(28-17-10-6-4-8-15(17)23(25)26)13(2)22(21-12)18(24)11-27-16-9-5-3-7-14(16)20/h3-10H,11H2,1-2H3.
What are the key properties of 2-(2-bromophenoxy)-1-[3,5-dimethyl-4-(2-nitrophenyl)sulfanylpyrazol-1-yl]ethanone?
2-(2-bromophenoxy)-1-[3,5-dimethyl-4-(2-nitrophenyl)sulfanylpyrazol-1-yl]ethanone has a molecular weight of 462.33 g/mol, XLogP of 5.04, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromophenoxy)-1-[3,5-dimethyl-4-(2-nitrophenyl)sulfanylpyrazol-1-yl]ethanone is sourced from PubChem (CID 1327608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).