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

C19H17N3O5S — CID 2153718

IUPAC[3-methyl-4-(2-nitrophenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-methoxyacetate
SMILESCOCC(=O)Oc1c(Sc2ccccc2[N+](=O)[O-])c(C)nn1-c1ccccc1
InChIInChI=1S/C19H17N3O5S/c1-13-18(28-16-11-7-6-10-15(16)22(24)25)19(27-17(23)12-26-2)21(20-13)14-8-4-3-5-9-14/h3-11H,12H2,1-2H3
InChIKeyQYAGUYYLLUKTHB-UHFFFAOYSA-N
MW399.43 g/mol
LogP3.79
Rot. Bonds7

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

[3-methyl-4-(2-nitrophenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-methoxyacetate (PubChem CID 2153718) has the molecular formula C19H17N3O5S and a molecular weight of 399.43 g/mol. Its IUPAC name is [3-methyl-4-(2-nitrophenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-methoxyacetate.

Molecular Properties

Compound Name[3-methyl-4-(2-nitrophenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-methoxyacetate
PubChem CID2153718
Molecular FormulaC19H17N3O5S
Molecular Weight399.43 g/mol
Exact Mass399.09
IUPAC Name[3-methyl-4-(2-nitrophenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-methoxyacetate
SMILESCOCC(=O)Oc1c(Sc2ccccc2[N+](=O)[O-])c(C)nn1-c1ccccc1
InChIInChI=1S/C19H17N3O5S/c1-13-18(28-16-11-7-6-10-15(16)22(24)25)19(27-17(23)12-26-2)21(20-13)14-8-4-3-5-9-14/h3-11H,12H2,1-2H3
InChIKeyQYAGUYYLLUKTHB-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'}

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Related Compounds

5-methoxy-3-methyl-4-[(4-nitrophenyl)sulfanyl]-1-phenyl-1H-pyrazole
CID 701765
1-Tert-butyl-3-methyl-4-[(2-nitrophenyl)sulfanyl]-1H-pyrazol-5-YL 2-ethylbutanoate
CID 2153804
3-methyl-4-[(4-methylphenyl)sulfonyl]-1-phenyl-1H-pyrazol-5-yl methoxyacetate
CID 3241018
1-tert-butyl-3-methyl-4-(phenylsulfonyl)-1H-pyrazol-5-yl methoxyacetate
CID 4070201
[2-Tert-butyl-5-methyl-4-(2-nitrophenyl)sulfanylpyrazol-3-yl] acetate
CID 756445
3-Methyl-1-phenyl-4-(phenylthio)-1H-pyrazol-5-yl isobutyrate
CID 2153701
3-methyl-1-phenyl-4-(phenylsulfanyl)-1H-pyrazol-5-yl 2,2-dimethylpropanoate
CID 2153702
[2-Tert-butyl-5-methyl-4-(2-nitrophenyl)sulfanylpyrazol-3-yl] 2-methoxyacetate
CID 2153794
4-[(4-Chlorophenyl)sulfanyl]-3-methyl-1-phenyl-1H-pyrazol-5-YL 2-methoxyacetate
CID 2153736
3-methyl-4-[(2-nitrophenyl)thio]-1-phenyl-1H-pyrazol-5-yl (4-fluorophenoxy)acetate
CID 2198223
methyl 2-({3-methyl-4-[(4-nitrophenyl)sulfanyl]-1-phenyl-1H-pyrazol-5-yl}oxy)acetate
CID 1306377
4-(Benzenesulfonyl)-3-methyl-1-phenyl-1H-pyrazol-5-YL acetate
CID 5098718

Frequently Asked Questions

What is the IUPAC name of [3-methyl-4-(2-nitrophenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-methoxyacetate?
The IUPAC name of [3-methyl-4-(2-nitrophenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-methoxyacetate (CID 2153718) is [3-methyl-4-(2-nitrophenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-methoxyacetate.
What is the SMILES notation for [3-methyl-4-(2-nitrophenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-methoxyacetate?
The canonical SMILES for [3-methyl-4-(2-nitrophenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-methoxyacetate is COCC(=O)Oc1c(Sc2ccccc2[N+](=O)[O-])c(C)nn1-c1ccccc1.
What is the InChIKey of [3-methyl-4-(2-nitrophenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-methoxyacetate?
The InChIKey is QYAGUYYLLUKTHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O5S/c1-13-18(28-16-11-7-6-10-15(16)22(24)25)19(27-17(23)12-26-2)21(20-13)14-8-4-3-5-9-14/h3-11H,12H2,1-2H3.
What are the key properties of [3-methyl-4-(2-nitrophenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-methoxyacetate?
[3-methyl-4-(2-nitrophenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-methoxyacetate 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 [3-methyl-4-(2-nitrophenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-methoxyacetate is sourced from PubChem (CID 2153718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).