2-(2,4-dinitrophenyl)-1-[morpholin-4-yl(1,3-thiazol-5-yl)methyl]-5-phenylpyrazolidin-3-ol

C23H24N6O6S — CID 134138046

IUPAC2-(2,4-dinitrophenyl)-1-[morpholin-4-yl(1,3-thiazol-5-yl)methyl]-5-phenylpyrazolidin-3-ol
SMILESO=[N+]([O-])c1ccc(N2C(O)CC(c3ccccc3)N2C(c2cncs2)N2CCOCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C23H24N6O6S/c30-22-13-19(16-4-2-1-3-5-16)27(23(21-14-24-15-36-21)25-8-10-35-11-9-25)26(22)18-7-6-17(28(31)32)12-20(18)29(33)34/h1-7,12,14-15,19,22-23,30H,8-11,13H2
InChIKeyUBEPXRNJSYGPJM-UHFFFAOYSA-N
MW512.55 g/mol
LogP3.48
Rot. Bonds7

About 2-(2,4-dinitrophenyl)-1-[morpholin-4-yl(1,3-thiazol-5-yl)methyl]-5-phenylpyrazolidin-3-ol

2-(2,4-dinitrophenyl)-1-[morpholin-4-yl(1,3-thiazol-5-yl)methyl]-5-phenylpyrazolidin-3-ol (PubChem CID 134138046) has the molecular formula C23H24N6O6S and a molecular weight of 512.55 g/mol. Its IUPAC name is 2-(2,4-dinitrophenyl)-1-[morpholin-4-yl(1,3-thiazol-5-yl)methyl]-5-phenylpyrazolidin-3-ol.

Molecular Properties

Compound Name2-(2,4-dinitrophenyl)-1-[morpholin-4-yl(1,3-thiazol-5-yl)methyl]-5-phenylpyrazolidin-3-ol
PubChem CID134138046
Molecular FormulaC23H24N6O6S
Molecular Weight512.55 g/mol
Exact Mass512.15
IUPAC Name2-(2,4-dinitrophenyl)-1-[morpholin-4-yl(1,3-thiazol-5-yl)methyl]-5-phenylpyrazolidin-3-ol
SMILESO=[N+]([O-])c1ccc(N2C(O)CC(c3ccccc3)N2C(c2cncs2)N2CCOCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C23H24N6O6S/c30-22-13-19(16-4-2-1-3-5-16)27(23(21-14-24-15-36-21)25-8-10-35-11-9-25)26(22)18-7-6-17(28(31)32)12-20(18)29(33)34/h1-7,12,14-15,19,22-23,30H,8-11,13H2
InChIKeyUBEPXRNJSYGPJM-UHFFFAOYSA-N
XLogP3.48
TPSA138.35 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.55
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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-(2,4-dinitrophenyl)-1-[morpholin-4-yl(phenyl)methyl]-5-phenylpyrazolidin-3-ol
CID 134155626
1-(2,4-dinitrophenyl)-4-phenylazetidin-2-one
CID 102076312
4-[1-(2,4-dinitrophenyl)piperidin-4-yl]morpholine
CID 126836069
4-(2,4-dinitrophenyl)-2-thiophen-2-ylmorpholine
CID 133363496
(3R)-4-(5-nitro-2-pyridinyl)-3-phenylmorpholine
CID 95973208
1-(2-chloro-4-nitrophenyl)-4-phenylpiperidine
CID 13176085
2-morpholin-4-yl-5-nitro-N-(2-nitrophenyl)benzamide
CID 3524695
[(4aR,5R)-8-nitro-3-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]-morpholin-4-ylmethanone
CID 99732535
2-morpholin-4-yl-5-nitrobenzaldehyde
CID 2794872
(5Z)-5-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione
CID 126204016
(2R)-N-benzhydryl-2-morpholin-4-yl-2-(3-nitrophenyl)acetamide
CID 27877890
1-(2,4-dinitrophenyl)-2-methyl-2-phenylaziridine
CID 102373762

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dinitrophenyl)-1-[morpholin-4-yl(1,3-thiazol-5-yl)methyl]-5-phenylpyrazolidin-3-ol?
The IUPAC name of 2-(2,4-dinitrophenyl)-1-[morpholin-4-yl(1,3-thiazol-5-yl)methyl]-5-phenylpyrazolidin-3-ol (CID 134138046) is 2-(2,4-dinitrophenyl)-1-[morpholin-4-yl(1,3-thiazol-5-yl)methyl]-5-phenylpyrazolidin-3-ol.
What is the SMILES notation for 2-(2,4-dinitrophenyl)-1-[morpholin-4-yl(1,3-thiazol-5-yl)methyl]-5-phenylpyrazolidin-3-ol?
The canonical SMILES for 2-(2,4-dinitrophenyl)-1-[morpholin-4-yl(1,3-thiazol-5-yl)methyl]-5-phenylpyrazolidin-3-ol is O=[N+]([O-])c1ccc(N2C(O)CC(c3ccccc3)N2C(c2cncs2)N2CCOCC2)c([N+](=O)[O-])c1.
What is the InChIKey of 2-(2,4-dinitrophenyl)-1-[morpholin-4-yl(1,3-thiazol-5-yl)methyl]-5-phenylpyrazolidin-3-ol?
The InChIKey is UBEPXRNJSYGPJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O6S/c30-22-13-19(16-4-2-1-3-5-16)27(23(21-14-24-15-36-21)25-8-10-35-11-9-25)26(22)18-7-6-17(28(31)32)12-20(18)29(33)34/h1-7,12,14-15,19,22-23,30H,8-11,13H2.
What are the key properties of 2-(2,4-dinitrophenyl)-1-[morpholin-4-yl(1,3-thiazol-5-yl)methyl]-5-phenylpyrazolidin-3-ol?
2-(2,4-dinitrophenyl)-1-[morpholin-4-yl(1,3-thiazol-5-yl)methyl]-5-phenylpyrazolidin-3-ol has a molecular weight of 512.55 g/mol, XLogP of 3.48, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dinitrophenyl)-1-[morpholin-4-yl(1,3-thiazol-5-yl)methyl]-5-phenylpyrazolidin-3-ol is sourced from PubChem (CID 134138046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).