[3,5-dimethyl-4-(4-nitrophenyl)sulfanylpyrazol-1-yl]-(5-nitrofuran-2-yl)methanone

C16H12N4O6S — CID 2316313

IUPAC[3,5-dimethyl-4-(4-nitrophenyl)sulfanylpyrazol-1-yl]-(5-nitrofuran-2-yl)methanone
SMILESCc1nn(C(=O)c2ccc([N+](=O)[O-])o2)c(C)c1Sc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H12N4O6S/c1-9-15(27-12-5-3-11(4-6-12)19(22)23)10(2)18(17-9)16(21)13-7-8-14(26-13)20(24)25/h3-8H,1-2H3
InChIKeyZDTQGOBTPDWGHA-UHFFFAOYSA-N
MW388.36 g/mol
LogP3.75
Rot. Bonds5

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

[3,5-dimethyl-4-(4-nitrophenyl)sulfanylpyrazol-1-yl]-(5-nitrofuran-2-yl)methanone (PubChem CID 2316313) has the molecular formula C16H12N4O6S and a molecular weight of 388.36 g/mol. Its IUPAC name is [3,5-dimethyl-4-(4-nitrophenyl)sulfanylpyrazol-1-yl]-(5-nitrofuran-2-yl)methanone.

Molecular Properties

Compound Name[3,5-dimethyl-4-(4-nitrophenyl)sulfanylpyrazol-1-yl]-(5-nitrofuran-2-yl)methanone
PubChem CID2316313
Molecular FormulaC16H12N4O6S
Molecular Weight388.36 g/mol
Exact Mass388.05
IUPAC Name[3,5-dimethyl-4-(4-nitrophenyl)sulfanylpyrazol-1-yl]-(5-nitrofuran-2-yl)methanone
SMILESCc1nn(C(=O)c2ccc([N+](=O)[O-])o2)c(C)c1Sc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H12N4O6S/c1-9-15(27-12-5-3-11(4-6-12)19(22)23)10(2)18(17-9)16(21)13-7-8-14(26-13)20(24)25/h3-8H,1-2H3
InChIKeyZDTQGOBTPDWGHA-UHFFFAOYSA-N
XLogP3.75
TPSA134.31 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.36
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 [3,5-dimethyl-4-(4-nitrophenyl)sulfanylpyrazol-1-yl]-(5-nitrofuran-2-yl)methanone?
The IUPAC name of [3,5-dimethyl-4-(4-nitrophenyl)sulfanylpyrazol-1-yl]-(5-nitrofuran-2-yl)methanone (CID 2316313) is [3,5-dimethyl-4-(4-nitrophenyl)sulfanylpyrazol-1-yl]-(5-nitrofuran-2-yl)methanone.
What is the SMILES notation for [3,5-dimethyl-4-(4-nitrophenyl)sulfanylpyrazol-1-yl]-(5-nitrofuran-2-yl)methanone?
The canonical SMILES for [3,5-dimethyl-4-(4-nitrophenyl)sulfanylpyrazol-1-yl]-(5-nitrofuran-2-yl)methanone is Cc1nn(C(=O)c2ccc([N+](=O)[O-])o2)c(C)c1Sc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [3,5-dimethyl-4-(4-nitrophenyl)sulfanylpyrazol-1-yl]-(5-nitrofuran-2-yl)methanone?
The InChIKey is ZDTQGOBTPDWGHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O6S/c1-9-15(27-12-5-3-11(4-6-12)19(22)23)10(2)18(17-9)16(21)13-7-8-14(26-13)20(24)25/h3-8H,1-2H3.
What are the key properties of [3,5-dimethyl-4-(4-nitrophenyl)sulfanylpyrazol-1-yl]-(5-nitrofuran-2-yl)methanone?
[3,5-dimethyl-4-(4-nitrophenyl)sulfanylpyrazol-1-yl]-(5-nitrofuran-2-yl)methanone has a molecular weight of 388.36 g/mol, XLogP of 3.75, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-dimethyl-4-(4-nitrophenyl)sulfanylpyrazol-1-yl]-(5-nitrofuran-2-yl)methanone is sourced from PubChem (CID 2316313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).