[5-hydroxy-3-methylidene-5-(trifluoromethyl)pyrazolidin-1-yl]-(3-nitrophenyl)methanone

C12H10F3N3O4 — CID 5084478

IUPAC[5-hydroxy-3-methylidene-5-(trifluoromethyl)pyrazolidin-1-yl]-(3-nitrophenyl)methanone
SMILESC=C1CC(O)(C(F)(F)F)N(C(=O)c2cccc([N+](=O)[O-])c2)N1
InChIInChI=1S/C12H10F3N3O4/c1-7-6-11(20,12(13,14)15)17(16-7)10(19)8-3-2-4-9(5-8)18(21)22/h2-5,16,20H,1,6H2
InChIKeyCDFWJWSIMWCBJM-UHFFFAOYSA-N
MW317.22 g/mol
LogP1.71
Rot. Bonds2

About [5-hydroxy-3-methylidene-5-(trifluoromethyl)pyrazolidin-1-yl]-(3-nitrophenyl)methanone

[5-hydroxy-3-methylidene-5-(trifluoromethyl)pyrazolidin-1-yl]-(3-nitrophenyl)methanone (PubChem CID 5084478) has the molecular formula C12H10F3N3O4 and a molecular weight of 317.22 g/mol. Its IUPAC name is [5-hydroxy-3-methylidene-5-(trifluoromethyl)pyrazolidin-1-yl]-(3-nitrophenyl)methanone.

Molecular Properties

Compound Name[5-hydroxy-3-methylidene-5-(trifluoromethyl)pyrazolidin-1-yl]-(3-nitrophenyl)methanone
PubChem CID5084478
Molecular FormulaC12H10F3N3O4
Molecular Weight317.22 g/mol
Exact Mass317.06
IUPAC Name[5-hydroxy-3-methylidene-5-(trifluoromethyl)pyrazolidin-1-yl]-(3-nitrophenyl)methanone
SMILESC=C1CC(O)(C(F)(F)F)N(C(=O)c2cccc([N+](=O)[O-])c2)N1
InChIInChI=1S/C12H10F3N3O4/c1-7-6-11(20,12(13,14)15)17(16-7)10(19)8-3-2-4-9(5-8)18(21)22/h2-5,16,20H,1,6H2
InChIKeyCDFWJWSIMWCBJM-UHFFFAOYSA-N
XLogP1.71
TPSA95.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.22
LogP ≤ 51.71
H-Bond Donors ≤ 52
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

2,2,2-trifluoro-1-[5-hydroxy-3-methylidene-5-(3-nitrophenyl)pyrazolidin-1-yl]ethanone
CID 4206761
[5-hydroxy-3-methylidene-5-(trifluoromethyl)pyrazolidin-1-yl]-(4-phenylphenyl)methanone
CID 4743410
[3-ethyl-3-hydroxy-5-(trifluoromethyl)-1H-pyrazol-2-yl]-(3-nitrophenyl)methanone
CID 4093533
[5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-nitrophenyl)methanone
CID 2869187
(3,4-dihydroxypyrrolidin-1-yl)-(3-nitrophenyl)methanone
CID 106671637
[3-butylidene-5-hydroxy-5-(trifluoromethyl)pyrazolidin-1-yl]-(4-nitrophenyl)methanone
CID 4085964
1-(3-nitrophenyl)-2-[2-(trifluoromethyl)imidazolidin-2-yl]ethanone
CID 744469
[(3R,3aS,5R)-3-hydroxy-5-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(3-nitrophenyl)methanone
CID 124834685
1-[(E)-1,2-difluoroethenyl]-3-nitrobenzene
CID 11788684
N-[(3R,4S)-4-cyano-5-methylidene-2-oxo-3-(trifluoromethyl)pyrrolidin-3-yl]-3-nitrobenzamide
CID 2216997
(3-nitrobenzoyl) 3-nitrobenzoate
CID 11001597
4,4-difluoro-1-(3-nitrophenyl)pentane-1,3-dione
CID 114249528

Frequently Asked Questions

What is the IUPAC name of [5-hydroxy-3-methylidene-5-(trifluoromethyl)pyrazolidin-1-yl]-(3-nitrophenyl)methanone?
The IUPAC name of [5-hydroxy-3-methylidene-5-(trifluoromethyl)pyrazolidin-1-yl]-(3-nitrophenyl)methanone (CID 5084478) is [5-hydroxy-3-methylidene-5-(trifluoromethyl)pyrazolidin-1-yl]-(3-nitrophenyl)methanone.
What is the SMILES notation for [5-hydroxy-3-methylidene-5-(trifluoromethyl)pyrazolidin-1-yl]-(3-nitrophenyl)methanone?
The canonical SMILES for [5-hydroxy-3-methylidene-5-(trifluoromethyl)pyrazolidin-1-yl]-(3-nitrophenyl)methanone is C=C1CC(O)(C(F)(F)F)N(C(=O)c2cccc([N+](=O)[O-])c2)N1.
What is the InChIKey of [5-hydroxy-3-methylidene-5-(trifluoromethyl)pyrazolidin-1-yl]-(3-nitrophenyl)methanone?
The InChIKey is CDFWJWSIMWCBJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N3O4/c1-7-6-11(20,12(13,14)15)17(16-7)10(19)8-3-2-4-9(5-8)18(21)22/h2-5,16,20H,1,6H2.
What are the key properties of [5-hydroxy-3-methylidene-5-(trifluoromethyl)pyrazolidin-1-yl]-(3-nitrophenyl)methanone?
[5-hydroxy-3-methylidene-5-(trifluoromethyl)pyrazolidin-1-yl]-(3-nitrophenyl)methanone has a molecular weight of 317.22 g/mol, XLogP of 1.71, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-hydroxy-3-methylidene-5-(trifluoromethyl)pyrazolidin-1-yl]-(3-nitrophenyl)methanone is sourced from PubChem (CID 5084478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).