(3-ethylidene-5-hydroxy-5-phenylpyrazolidin-1-yl)-(4-nitrophenyl)methanone

C18H17N3O4 — CID 5087255

IUPAC(3-ethylidene-5-hydroxy-5-phenylpyrazolidin-1-yl)-(4-nitrophenyl)methanone
SMILESCC=C1CC(O)(c2ccccc2)N(C(=O)c2ccc([N+](=O)[O-])cc2)N1
InChIInChI=1S/C18H17N3O4/c1-2-15-12-18(23,14-6-4-3-5-7-14)20(19-15)17(22)13-8-10-16(11-9-13)21(24)25/h2-11,19,23H,12H2,1H3
InChIKeyQOPOGLYZADRSII-UHFFFAOYSA-N
MW339.35 g/mol
LogP2.69
Rot. Bonds3

About (3-ethylidene-5-hydroxy-5-phenylpyrazolidin-1-yl)-(4-nitrophenyl)methanone

(3-ethylidene-5-hydroxy-5-phenylpyrazolidin-1-yl)-(4-nitrophenyl)methanone (PubChem CID 5087255) has the molecular formula C18H17N3O4 and a molecular weight of 339.35 g/mol. Its IUPAC name is (3-ethylidene-5-hydroxy-5-phenylpyrazolidin-1-yl)-(4-nitrophenyl)methanone.

Molecular Properties

Compound Name(3-ethylidene-5-hydroxy-5-phenylpyrazolidin-1-yl)-(4-nitrophenyl)methanone
PubChem CID5087255
Molecular FormulaC18H17N3O4
Molecular Weight339.35 g/mol
Exact Mass339.12
IUPAC Name(3-ethylidene-5-hydroxy-5-phenylpyrazolidin-1-yl)-(4-nitrophenyl)methanone
SMILESCC=C1CC(O)(c2ccccc2)N(C(=O)c2ccc([N+](=O)[O-])cc2)N1
InChIInChI=1S/C18H17N3O4/c1-2-15-12-18(23,14-6-4-3-5-7-14)20(19-15)17(22)13-8-10-16(11-9-13)21(24)25/h2-11,19,23H,12H2,1H3
InChIKeyQOPOGLYZADRSII-UHFFFAOYSA-N
XLogP2.69
TPSA95.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 52.69
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

[(5R)-3-ethyl-5-hydroxy-5-phenyl-4H-pyrazol-1-yl]-(4-nitrophenyl)methanone
CID 713961
[3-butylidene-5-hydroxy-5-(trifluoromethyl)pyrazolidin-1-yl]-(4-nitrophenyl)methanone
CID 4085964
5-methyl-2-(4-nitrophenyl)-3-phenyl-4H-pyrazol-3-ol
CID 86185538
(4-tert-butylphenyl)-[(5S)-5-hydroxy-5-(4-nitrophenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 40581382
[5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-(4-nitrophenyl)methanone
CID 2885036
[(5S)-3-ethyl-5-hydroxy-5-pyridin-4-yl-4H-pyrazol-1-yl]-(4-nitrophenyl)methanone
CID 797453
[4-(4-nitrobenzoyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 3092238
[(5R)-5-hydroxy-5-(4-nitrophenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-methoxyphenyl)methanone
CID 1142415
[(3R,5R)-5-(3-fluorophenyl)-5-methyl-3-(2-methylpropyl)pyrazolidin-1-yl]-(4-nitrophenyl)methanone
CID 102449235
acetic acid;(4-nitrophenyl)-phenylmethanone
CID 162340702
hydrazine;(4-nitrophenyl)-phenylmethanone;hydrochloride
CID 172745216
2,2,2-trifluoro-1-[5-hydroxy-3-methylidene-5-(3-nitrophenyl)pyrazolidin-1-yl]ethanone
CID 4206761

Frequently Asked Questions

What is the IUPAC name of (3-ethylidene-5-hydroxy-5-phenylpyrazolidin-1-yl)-(4-nitrophenyl)methanone?
The IUPAC name of (3-ethylidene-5-hydroxy-5-phenylpyrazolidin-1-yl)-(4-nitrophenyl)methanone (CID 5087255) is (3-ethylidene-5-hydroxy-5-phenylpyrazolidin-1-yl)-(4-nitrophenyl)methanone.
What is the SMILES notation for (3-ethylidene-5-hydroxy-5-phenylpyrazolidin-1-yl)-(4-nitrophenyl)methanone?
The canonical SMILES for (3-ethylidene-5-hydroxy-5-phenylpyrazolidin-1-yl)-(4-nitrophenyl)methanone is CC=C1CC(O)(c2ccccc2)N(C(=O)c2ccc([N+](=O)[O-])cc2)N1.
What is the InChIKey of (3-ethylidene-5-hydroxy-5-phenylpyrazolidin-1-yl)-(4-nitrophenyl)methanone?
The InChIKey is QOPOGLYZADRSII-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O4/c1-2-15-12-18(23,14-6-4-3-5-7-14)20(19-15)17(22)13-8-10-16(11-9-13)21(24)25/h2-11,19,23H,12H2,1H3.
What are the key properties of (3-ethylidene-5-hydroxy-5-phenylpyrazolidin-1-yl)-(4-nitrophenyl)methanone?
(3-ethylidene-5-hydroxy-5-phenylpyrazolidin-1-yl)-(4-nitrophenyl)methanone has a molecular weight of 339.35 g/mol, XLogP of 2.69, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethylidene-5-hydroxy-5-phenylpyrazolidin-1-yl)-(4-nitrophenyl)methanone is sourced from PubChem (CID 5087255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).