5-methyl-4-(2-nitrophenyl)sulfanyl-2-phenyl-4H-pyrazol-3-one

C16H13N3O3S — CID 3124381

IUPAC5-methyl-4-(2-nitrophenyl)sulfanyl-2-phenyl-4H-pyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)C1Sc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H13N3O3S/c1-11-15(23-14-10-6-5-9-13(14)19(21)22)16(20)18(17-11)12-7-3-2-4-8-12/h2-10,15H,1H3
InChIKeyFMUNRBGNDIUVJJ-UHFFFAOYSA-N
MW327.37 g/mol
LogP3.48
Rot. Bonds4

About 5-methyl-4-(2-nitrophenyl)sulfanyl-2-phenyl-4H-pyrazol-3-one

5-methyl-4-(2-nitrophenyl)sulfanyl-2-phenyl-4H-pyrazol-3-one (PubChem CID 3124381) has the molecular formula C16H13N3O3S and a molecular weight of 327.37 g/mol. Its IUPAC name is 5-methyl-4-(2-nitrophenyl)sulfanyl-2-phenyl-4H-pyrazol-3-one.

Molecular Properties

Compound Name5-methyl-4-(2-nitrophenyl)sulfanyl-2-phenyl-4H-pyrazol-3-one
PubChem CID3124381
Molecular FormulaC16H13N3O3S
Molecular Weight327.37 g/mol
Exact Mass327.07
IUPAC Name5-methyl-4-(2-nitrophenyl)sulfanyl-2-phenyl-4H-pyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)C1Sc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H13N3O3S/c1-11-15(23-14-10-6-5-9-13(14)19(21)22)16(20)18(17-11)12-7-3-2-4-8-12/h2-10,15H,1H3
InChIKeyFMUNRBGNDIUVJJ-UHFFFAOYSA-N
XLogP3.48
TPSA75.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.37
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_5_D(2)', 'substructure': 'N/A'}, {'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 5-methyl-4-(2-nitrophenyl)sulfanyl-2-phenyl-4H-pyrazol-3-one?
The IUPAC name of 5-methyl-4-(2-nitrophenyl)sulfanyl-2-phenyl-4H-pyrazol-3-one (CID 3124381) is 5-methyl-4-(2-nitrophenyl)sulfanyl-2-phenyl-4H-pyrazol-3-one.
What is the SMILES notation for 5-methyl-4-(2-nitrophenyl)sulfanyl-2-phenyl-4H-pyrazol-3-one?
The canonical SMILES for 5-methyl-4-(2-nitrophenyl)sulfanyl-2-phenyl-4H-pyrazol-3-one is CC1=NN(c2ccccc2)C(=O)C1Sc1ccccc1[N+](=O)[O-].
What is the InChIKey of 5-methyl-4-(2-nitrophenyl)sulfanyl-2-phenyl-4H-pyrazol-3-one?
The InChIKey is FMUNRBGNDIUVJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O3S/c1-11-15(23-14-10-6-5-9-13(14)19(21)22)16(20)18(17-11)12-7-3-2-4-8-12/h2-10,15H,1H3.
What are the key properties of 5-methyl-4-(2-nitrophenyl)sulfanyl-2-phenyl-4H-pyrazol-3-one?
5-methyl-4-(2-nitrophenyl)sulfanyl-2-phenyl-4H-pyrazol-3-one has a molecular weight of 327.37 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-(2-nitrophenyl)sulfanyl-2-phenyl-4H-pyrazol-3-one is sourced from PubChem (CID 3124381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).