[3-butylidene-5-hydroxy-5-(trifluoromethyl)pyrazolidin-1-yl]-(4-nitrophenyl)methanone

C15H16F3N3O4 — CID 4085964

IUPAC[3-butylidene-5-hydroxy-5-(trifluoromethyl)pyrazolidin-1-yl]-(4-nitrophenyl)methanone
SMILESCCCC=C1CC(O)(C(F)(F)F)N(C(=O)c2ccc([N+](=O)[O-])cc2)N1
InChIInChI=1S/C15H16F3N3O4/c1-2-3-4-11-9-14(23,15(16,17)18)20(19-11)13(22)10-5-7-12(8-6-10)21(24)25/h4-8,19,23H,2-3,9H2,1H3
InChIKeyWHCVVUYTHJVEQD-UHFFFAOYSA-N
MW359.30 g/mol
LogP2.88
Rot. Bonds4

About [3-butylidene-5-hydroxy-5-(trifluoromethyl)pyrazolidin-1-yl]-(4-nitrophenyl)methanone

[3-butylidene-5-hydroxy-5-(trifluoromethyl)pyrazolidin-1-yl]-(4-nitrophenyl)methanone (PubChem CID 4085964) has the molecular formula C15H16F3N3O4 and a molecular weight of 359.30 g/mol. Its IUPAC name is [3-butylidene-5-hydroxy-5-(trifluoromethyl)pyrazolidin-1-yl]-(4-nitrophenyl)methanone.

Molecular Properties

Compound Name[3-butylidene-5-hydroxy-5-(trifluoromethyl)pyrazolidin-1-yl]-(4-nitrophenyl)methanone
PubChem CID4085964
Molecular FormulaC15H16F3N3O4
Molecular Weight359.30 g/mol
Exact Mass359.11
IUPAC Name[3-butylidene-5-hydroxy-5-(trifluoromethyl)pyrazolidin-1-yl]-(4-nitrophenyl)methanone
SMILESCCCC=C1CC(O)(C(F)(F)F)N(C(=O)c2ccc([N+](=O)[O-])cc2)N1
InChIInChI=1S/C15H16F3N3O4/c1-2-3-4-11-9-14(23,15(16,17)18)20(19-11)13(22)10-5-7-12(8-6-10)21(24)25/h4-8,19,23H,2-3,9H2,1H3
InChIKeyWHCVVUYTHJVEQD-UHFFFAOYSA-N
XLogP2.88
TPSA95.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.30
LogP ≤ 52.88
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

[5-hydroxy-3-propyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-nitrophenyl)methanone
CID 45133809
[(5S)-3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-nitrophenyl)methanone
CID 7284964
[(5S)-3-[(2R)-butan-2-yl]-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-nitrophenyl)methanone
CID 29057431
[(5R)-3-[(2S)-butan-2-yl]-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-nitrophenyl)methanone
CID 29057434
(3-ethylidene-5-hydroxy-5-phenylpyrazolidin-1-yl)-(4-nitrophenyl)methanone
CID 5087255
[5-hydroxy-3-methylidene-5-(trifluoromethyl)pyrazolidin-1-yl]-(3-nitrophenyl)methanone
CID 5084478
(1-ethyl-2-methylbenzimidazol-5-yl)-[(3Z,5S)-5-hydroxy-3-(2-methoxyethylidene)-5-(trifluoromethyl)pyrazolidin-1-yl]methanone
CID 2314208
(3-chlorophenyl)-[3-ethylidene-5-hydroxy-5-(trifluoromethyl)pyrazolidin-1-yl]methanone
CID 5129504
1-[(5R)-3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(4-nitrophenyl)ethanone
CID 7182473
1-[(5S)-3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(4-nitrophenyl)ethanone
CID 7182474
[5-hydroxy-3-methyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-4H-pyrazol-1-yl]-(4-nitrophenyl)methanone
CID 102096275
(E)-1-(4-nitrophenyl)-3-(trifluoromethyl)pent-2-en-1-one
CID 170561816

Frequently Asked Questions

What is the IUPAC name of [3-butylidene-5-hydroxy-5-(trifluoromethyl)pyrazolidin-1-yl]-(4-nitrophenyl)methanone?
The IUPAC name of [3-butylidene-5-hydroxy-5-(trifluoromethyl)pyrazolidin-1-yl]-(4-nitrophenyl)methanone (CID 4085964) is [3-butylidene-5-hydroxy-5-(trifluoromethyl)pyrazolidin-1-yl]-(4-nitrophenyl)methanone.
What is the SMILES notation for [3-butylidene-5-hydroxy-5-(trifluoromethyl)pyrazolidin-1-yl]-(4-nitrophenyl)methanone?
The canonical SMILES for [3-butylidene-5-hydroxy-5-(trifluoromethyl)pyrazolidin-1-yl]-(4-nitrophenyl)methanone is CCCC=C1CC(O)(C(F)(F)F)N(C(=O)c2ccc([N+](=O)[O-])cc2)N1.
What is the InChIKey of [3-butylidene-5-hydroxy-5-(trifluoromethyl)pyrazolidin-1-yl]-(4-nitrophenyl)methanone?
The InChIKey is WHCVVUYTHJVEQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3N3O4/c1-2-3-4-11-9-14(23,15(16,17)18)20(19-11)13(22)10-5-7-12(8-6-10)21(24)25/h4-8,19,23H,2-3,9H2,1H3.
What are the key properties of [3-butylidene-5-hydroxy-5-(trifluoromethyl)pyrazolidin-1-yl]-(4-nitrophenyl)methanone?
[3-butylidene-5-hydroxy-5-(trifluoromethyl)pyrazolidin-1-yl]-(4-nitrophenyl)methanone has a molecular weight of 359.30 g/mol, XLogP of 2.88, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-butylidene-5-hydroxy-5-(trifluoromethyl)pyrazolidin-1-yl]-(4-nitrophenyl)methanone is sourced from PubChem (CID 4085964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).