[3-methyl-4-(2-nitrophenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-(4-fluorophenoxy)acetate

C24H18FN3O5S — CID 2198223

IUPAC[3-methyl-4-(2-nitrophenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-(4-fluorophenoxy)acetate
SMILESCc1nn(-c2ccccc2)c(OC(=O)COc2ccc(F)cc2)c1Sc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C24H18FN3O5S/c1-16-23(34-21-10-6-5-9-20(21)28(30)31)24(27(26-16)18-7-3-2-4-8-18)33-22(29)15-32-19-13-11-17(25)12-14-19/h2-14H,15H2,1H3
InChIKeyAYFSWCLGQWSTJD-UHFFFAOYSA-N
MW479.49 g/mol
LogP5.36
Rot. Bonds8

About [3-methyl-4-(2-nitrophenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-(4-fluorophenoxy)acetate

[3-methyl-4-(2-nitrophenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-(4-fluorophenoxy)acetate (PubChem CID 2198223) has the molecular formula C24H18FN3O5S and a molecular weight of 479.49 g/mol. Its IUPAC name is [3-methyl-4-(2-nitrophenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-(4-fluorophenoxy)acetate.

Molecular Properties

Compound Name[3-methyl-4-(2-nitrophenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-(4-fluorophenoxy)acetate
PubChem CID2198223
Molecular FormulaC24H18FN3O5S
Molecular Weight479.49 g/mol
Exact Mass479.10
IUPAC Name[3-methyl-4-(2-nitrophenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-(4-fluorophenoxy)acetate
SMILESCc1nn(-c2ccccc2)c(OC(=O)COc2ccc(F)cc2)c1Sc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C24H18FN3O5S/c1-16-23(34-21-10-6-5-9-20(21)28(30)31)24(27(26-16)18-7-3-2-4-8-18)33-22(29)15-32-19-13-11-17(25)12-14-19/h2-14H,15H2,1H3
InChIKeyAYFSWCLGQWSTJD-UHFFFAOYSA-N
XLogP5.36
TPSA96.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.49
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 [3-methyl-4-(2-nitrophenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-(4-fluorophenoxy)acetate?
The IUPAC name of [3-methyl-4-(2-nitrophenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-(4-fluorophenoxy)acetate (CID 2198223) is [3-methyl-4-(2-nitrophenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-(4-fluorophenoxy)acetate.
What is the SMILES notation for [3-methyl-4-(2-nitrophenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-(4-fluorophenoxy)acetate?
The canonical SMILES for [3-methyl-4-(2-nitrophenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-(4-fluorophenoxy)acetate is Cc1nn(-c2ccccc2)c(OC(=O)COc2ccc(F)cc2)c1Sc1ccccc1[N+](=O)[O-].
What is the InChIKey of [3-methyl-4-(2-nitrophenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-(4-fluorophenoxy)acetate?
The InChIKey is AYFSWCLGQWSTJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18FN3O5S/c1-16-23(34-21-10-6-5-9-20(21)28(30)31)24(27(26-16)18-7-3-2-4-8-18)33-22(29)15-32-19-13-11-17(25)12-14-19/h2-14H,15H2,1H3.
What are the key properties of [3-methyl-4-(2-nitrophenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-(4-fluorophenoxy)acetate?
[3-methyl-4-(2-nitrophenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-(4-fluorophenoxy)acetate has a molecular weight of 479.49 g/mol, XLogP of 5.36, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-4-(2-nitrophenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-(4-fluorophenoxy)acetate is sourced from PubChem (CID 2198223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).