(4-pyrazol-1-ylphenyl)methyl 2-(4-nitrophenyl)sulfanylacetate

C18H15N3O4S — CID 27239082

IUPAC(4-pyrazol-1-ylphenyl)methyl 2-(4-nitrophenyl)sulfanylacetate
SMILESO=C(CSc1ccc([N+](=O)[O-])cc1)OCc1ccc(-n2cccn2)cc1
InChIInChI=1S/C18H15N3O4S/c22-18(13-26-17-8-6-16(7-9-17)21(23)24)25-12-14-2-4-15(5-3-14)20-11-1-10-19-20/h1-11H,12-13H2
InChIKeyYSFQXUFZTQUZDW-UHFFFAOYSA-N
MW369.40 g/mol
LogP3.62
Rot. Bonds7

About (4-pyrazol-1-ylphenyl)methyl 2-(4-nitrophenyl)sulfanylacetate

(4-pyrazol-1-ylphenyl)methyl 2-(4-nitrophenyl)sulfanylacetate (PubChem CID 27239082) has the molecular formula C18H15N3O4S and a molecular weight of 369.40 g/mol. Its IUPAC name is (4-pyrazol-1-ylphenyl)methyl 2-(4-nitrophenyl)sulfanylacetate.

Molecular Properties

Compound Name(4-pyrazol-1-ylphenyl)methyl 2-(4-nitrophenyl)sulfanylacetate
PubChem CID27239082
Molecular FormulaC18H15N3O4S
Molecular Weight369.40 g/mol
Exact Mass369.08
IUPAC Name(4-pyrazol-1-ylphenyl)methyl 2-(4-nitrophenyl)sulfanylacetate
SMILESO=C(CSc1ccc([N+](=O)[O-])cc1)OCc1ccc(-n2cccn2)cc1
InChIInChI=1S/C18H15N3O4S/c22-18(13-26-17-8-6-16(7-9-17)21(23)24)25-12-14-2-4-15(5-3-14)20-11-1-10-19-20/h1-11H,12-13H2
InChIKeyYSFQXUFZTQUZDW-UHFFFAOYSA-N
XLogP3.62
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.40
LogP ≤ 53.62
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

(3,4-dimethoxyphenyl)methyl 2-(4-nitrophenyl)sulfanylacetate
CID 9097020
2-[4-(4-pyrazol-1-ylphenyl)phenyl]sulfanylacetamide
CID 50958751
benzyl 2-[1-(4-nitrophenyl)indol-3-yl]sulfanylacetate
CID 43949432
ethyl 4-[3-(4-nitrophenyl)sulfanylpropanoyloxymethyl]benzoate
CID 2948872
(4-pyrazol-1-ylphenyl)methyl 2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 16571531
1-(4-nitrophenyl)-2-[6-(4-pyrazol-1-ylphenyl)pyridazin-3-yl]sulfanylethanone
CID 16822560
2-(4-nitrophenyl)sulfanylacetate
CID 6949291
(4-pyrazol-1-ylphenyl)methyl 2-[(4-cyanophenyl)sulfonylamino]acetate
CID 39605961
(4-bromo-2-fluorophenyl)methyl 2-(4-nitrophenyl)sulfanylacetate
CID 7132060
(4-pyrazol-1-ylphenyl)methyl 2-(4-acetylphenoxy)acetate
CID 16571292
propan-2-yl 2-(4-nitrophenyl)sulfanylacetate
CID 15013409
(4-nitrophenyl)methyl 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate
CID 7736073

Frequently Asked Questions

What is the IUPAC name of (4-pyrazol-1-ylphenyl)methyl 2-(4-nitrophenyl)sulfanylacetate?
The IUPAC name of (4-pyrazol-1-ylphenyl)methyl 2-(4-nitrophenyl)sulfanylacetate (CID 27239082) is (4-pyrazol-1-ylphenyl)methyl 2-(4-nitrophenyl)sulfanylacetate.
What is the SMILES notation for (4-pyrazol-1-ylphenyl)methyl 2-(4-nitrophenyl)sulfanylacetate?
The canonical SMILES for (4-pyrazol-1-ylphenyl)methyl 2-(4-nitrophenyl)sulfanylacetate is O=C(CSc1ccc([N+](=O)[O-])cc1)OCc1ccc(-n2cccn2)cc1.
What is the InChIKey of (4-pyrazol-1-ylphenyl)methyl 2-(4-nitrophenyl)sulfanylacetate?
The InChIKey is YSFQXUFZTQUZDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O4S/c22-18(13-26-17-8-6-16(7-9-17)21(23)24)25-12-14-2-4-15(5-3-14)20-11-1-10-19-20/h1-11H,12-13H2.
What are the key properties of (4-pyrazol-1-ylphenyl)methyl 2-(4-nitrophenyl)sulfanylacetate?
(4-pyrazol-1-ylphenyl)methyl 2-(4-nitrophenyl)sulfanylacetate has a molecular weight of 369.40 g/mol, XLogP of 3.62, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-pyrazol-1-ylphenyl)methyl 2-(4-nitrophenyl)sulfanylacetate is sourced from PubChem (CID 27239082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).