2-(2-nitrophenyl)-4,6-dihydro-3aH-thieno[3,4-c]pyrazol-3-one

C11H9N3O3S — CID 83196989

IUPAC2-(2-nitrophenyl)-4,6-dihydro-3aH-thieno[3,4-c]pyrazol-3-one
SMILESO=C1C2CSCC2=NN1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C11H9N3O3S/c15-11-7-5-18-6-8(7)12-13(11)9-3-1-2-4-10(9)14(16)17/h1-4,7H,5-6H2
InChIKeyXQVOMQMHNNGBJF-UHFFFAOYSA-N
MW263.28 g/mol
LogP1.66
Rot. Bonds2

About 2-(2-nitrophenyl)-4,6-dihydro-3aH-thieno[3,4-c]pyrazol-3-one

2-(2-nitrophenyl)-4,6-dihydro-3aH-thieno[3,4-c]pyrazol-3-one (PubChem CID 83196989) has the molecular formula C11H9N3O3S and a molecular weight of 263.28 g/mol. Its IUPAC name is 2-(2-nitrophenyl)-4,6-dihydro-3aH-thieno[3,4-c]pyrazol-3-one.

Molecular Properties

Compound Name2-(2-nitrophenyl)-4,6-dihydro-3aH-thieno[3,4-c]pyrazol-3-one
PubChem CID83196989
Molecular FormulaC11H9N3O3S
Molecular Weight263.28 g/mol
Exact Mass263.04
IUPAC Name2-(2-nitrophenyl)-4,6-dihydro-3aH-thieno[3,4-c]pyrazol-3-one
SMILESO=C1C2CSCC2=NN1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C11H9N3O3S/c15-11-7-5-18-6-8(7)12-13(11)9-3-1-2-4-10(9)14(16)17/h1-4,7H,5-6H2
InChIKeyXQVOMQMHNNGBJF-UHFFFAOYSA-N
XLogP1.66
TPSA75.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.28
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-amino-2-(2-nitrophenyl)-4H-pyrazol-3-one
CID 83535658
3-[3-methyl-1-(2-nitrophenyl)-5-oxo-4H-pyrazol-4-yl]propanoic acid
CID 61305387
[(3S)-1-(2-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]azanium
CID 7336292
4-amino-1-(2-nitrophenyl)pyrrolidin-2-one
CID 168700800
4-(2-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 2844179
(3S)-3-amino-1-(2-nitrophenyl)pyrrolidine-2,5-dione
CID 7336293
4-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one
CID 83191782
5-(methoxymethyl)-2-(2-nitrophenyl)-4H-pyrazol-3-one
CID 62318272
(1S,2R,6R,7S)-1,7,8,9,10,10-hexachloro-4-(2-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98120090
(1S,2S,6S,7R)-4-(2-nitrophenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 11880190
(1S,2S,6S,7S)-1,7,8,9,10,10-hexachloro-4-(2-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98120088
(1S,2S,6R,7S,8S,10R)-4-(2-nitrophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124763356

Frequently Asked Questions

What is the IUPAC name of 2-(2-nitrophenyl)-4,6-dihydro-3aH-thieno[3,4-c]pyrazol-3-one?
The IUPAC name of 2-(2-nitrophenyl)-4,6-dihydro-3aH-thieno[3,4-c]pyrazol-3-one (CID 83196989) is 2-(2-nitrophenyl)-4,6-dihydro-3aH-thieno[3,4-c]pyrazol-3-one.
What is the SMILES notation for 2-(2-nitrophenyl)-4,6-dihydro-3aH-thieno[3,4-c]pyrazol-3-one?
The canonical SMILES for 2-(2-nitrophenyl)-4,6-dihydro-3aH-thieno[3,4-c]pyrazol-3-one is O=C1C2CSCC2=NN1c1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-(2-nitrophenyl)-4,6-dihydro-3aH-thieno[3,4-c]pyrazol-3-one?
The InChIKey is XQVOMQMHNNGBJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O3S/c15-11-7-5-18-6-8(7)12-13(11)9-3-1-2-4-10(9)14(16)17/h1-4,7H,5-6H2.
What are the key properties of 2-(2-nitrophenyl)-4,6-dihydro-3aH-thieno[3,4-c]pyrazol-3-one?
2-(2-nitrophenyl)-4,6-dihydro-3aH-thieno[3,4-c]pyrazol-3-one has a molecular weight of 263.28 g/mol, XLogP of 1.66, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-nitrophenyl)-4,6-dihydro-3aH-thieno[3,4-c]pyrazol-3-one is sourced from PubChem (CID 83196989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).