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

C19H17N3O5S — CID 1306377

IUPACmethyl 2-[3-methyl-4-(4-nitrophenyl)sulfanyl-1-phenylpyrazol-5-yl]oxyacetate
SMILESCOC(=O)COc1c(Sc2ccc([N+](=O)[O-])cc2)c(C)nn1-c1ccccc1
InChIInChI=1S/C19H17N3O5S/c1-13-18(28-16-10-8-15(9-11-16)22(24)25)19(27-12-17(23)26-2)21(20-13)14-6-4-3-5-7-14/h3-11H,12H2,1-2H3
InChIKeyQYJPEBSPVIZRHS-UHFFFAOYSA-N
MW399.43 g/mol
LogP3.79
Rot. Bonds7

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

methyl 2-[3-methyl-4-(4-nitrophenyl)sulfanyl-1-phenylpyrazol-5-yl]oxyacetate (PubChem CID 1306377) has the molecular formula C19H17N3O5S and a molecular weight of 399.43 g/mol. Its IUPAC name is methyl 2-[3-methyl-4-(4-nitrophenyl)sulfanyl-1-phenylpyrazol-5-yl]oxyacetate.

Molecular Properties

Compound Namemethyl 2-[3-methyl-4-(4-nitrophenyl)sulfanyl-1-phenylpyrazol-5-yl]oxyacetate
PubChem CID1306377
Molecular FormulaC19H17N3O5S
Molecular Weight399.43 g/mol
Exact Mass399.09
IUPAC Namemethyl 2-[3-methyl-4-(4-nitrophenyl)sulfanyl-1-phenylpyrazol-5-yl]oxyacetate
SMILESCOC(=O)COc1c(Sc2ccc([N+](=O)[O-])cc2)c(C)nn1-c1ccccc1
InChIInChI=1S/C19H17N3O5S/c1-13-18(28-16-10-8-15(9-11-16)22(24)25)19(27-12-17(23)26-2)21(20-13)14-6-4-3-5-7-14/h3-11H,12H2,1-2H3
InChIKeyQYJPEBSPVIZRHS-UHFFFAOYSA-N
XLogP3.79
TPSA96.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.43
LogP ≤ 53.79
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'}

Analyze methyl 2-[3-methyl-4-(4-nitrophenyl)sulfanyl-1-phenylpyrazol-5-yl]oxyacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 701765
CID 701765
CID 2153804
CID 2153804
CID 3241018
CID 3241018
CID 756445
CID 756445
CID 2153701
CID 2153701
CID 2153702
CID 2153702
CID 2153794
CID 2153794
CID 1353008
CID 1353008
CID 2153736
CID 2153736
CID 2198223
CID 2198223
CID 1540806
CID 1540806
CID 5098718
CID 5098718

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-methyl-4-(4-nitrophenyl)sulfanyl-1-phenylpyrazol-5-yl]oxyacetate?
The IUPAC name of methyl 2-[3-methyl-4-(4-nitrophenyl)sulfanyl-1-phenylpyrazol-5-yl]oxyacetate (CID 1306377) is methyl 2-[3-methyl-4-(4-nitrophenyl)sulfanyl-1-phenylpyrazol-5-yl]oxyacetate.
What is the SMILES notation for methyl 2-[3-methyl-4-(4-nitrophenyl)sulfanyl-1-phenylpyrazol-5-yl]oxyacetate?
The canonical SMILES for methyl 2-[3-methyl-4-(4-nitrophenyl)sulfanyl-1-phenylpyrazol-5-yl]oxyacetate is COC(=O)COc1c(Sc2ccc([N+](=O)[O-])cc2)c(C)nn1-c1ccccc1.
What is the InChIKey of methyl 2-[3-methyl-4-(4-nitrophenyl)sulfanyl-1-phenylpyrazol-5-yl]oxyacetate?
The InChIKey is QYJPEBSPVIZRHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O5S/c1-13-18(28-16-10-8-15(9-11-16)22(24)25)19(27-12-17(23)26-2)21(20-13)14-6-4-3-5-7-14/h3-11H,12H2,1-2H3.
What are the key properties of methyl 2-[3-methyl-4-(4-nitrophenyl)sulfanyl-1-phenylpyrazol-5-yl]oxyacetate?
methyl 2-[3-methyl-4-(4-nitrophenyl)sulfanyl-1-phenylpyrazol-5-yl]oxyacetate has a molecular weight of 399.43 g/mol, XLogP of 3.79, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-methyl-4-(4-nitrophenyl)sulfanyl-1-phenylpyrazol-5-yl]oxyacetate is sourced from PubChem (CID 1306377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).