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

C26H27N5O6 — CID 134155626

IUPAC2-(2,4-dinitrophenyl)-1-[morpholin-4-yl(phenyl)methyl]-5-phenylpyrazolidin-3-ol
SMILESO=[N+]([O-])c1ccc(N2C(O)CC(c3ccccc3)N2C(c2ccccc2)N2CCOCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C26H27N5O6/c32-25-18-23(19-7-3-1-4-8-19)29(26(20-9-5-2-6-10-20)27-13-15-37-16-14-27)28(25)22-12-11-21(30(33)34)17-24(22)31(35)36/h1-12,17,23,25-26,32H,13-16,18H2
InChIKeyLRNYBFUDKFHGJW-UHFFFAOYSA-N
MW505.53 g/mol
LogP4.02
Rot. Bonds7

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

2-(2,4-dinitrophenyl)-1-[morpholin-4-yl(phenyl)methyl]-5-phenylpyrazolidin-3-ol (PubChem CID 134155626) has the molecular formula C26H27N5O6 and a molecular weight of 505.53 g/mol. Its IUPAC name is 2-(2,4-dinitrophenyl)-1-[morpholin-4-yl(phenyl)methyl]-5-phenylpyrazolidin-3-ol.

Molecular Properties

Compound Name2-(2,4-dinitrophenyl)-1-[morpholin-4-yl(phenyl)methyl]-5-phenylpyrazolidin-3-ol
PubChem CID134155626
Molecular FormulaC26H27N5O6
Molecular Weight505.53 g/mol
Exact Mass505.20
IUPAC Name2-(2,4-dinitrophenyl)-1-[morpholin-4-yl(phenyl)methyl]-5-phenylpyrazolidin-3-ol
SMILESO=[N+]([O-])c1ccc(N2C(O)CC(c3ccccc3)N2C(c2ccccc2)N2CCOCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C26H27N5O6/c32-25-18-23(19-7-3-1-4-8-19)29(26(20-9-5-2-6-10-20)27-13-15-37-16-14-27)28(25)22-12-11-21(30(33)34)17-24(22)31(35)36/h1-12,17,23,25-26,32H,13-16,18H2
InChIKeyLRNYBFUDKFHGJW-UHFFFAOYSA-N
XLogP4.02
TPSA125.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.53
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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(1,3-thiazol-5-yl)methyl]-5-phenylpyrazolidin-3-ol
CID 134138046
1-(2,4-dinitrophenyl)-4-phenylazetidin-2-one
CID 102076312
4-[1-(2,4-dinitrophenyl)piperidin-4-yl]morpholine
CID 126836069
(2R)-N-benzhydryl-2-morpholin-4-yl-2-(3-nitrophenyl)acetamide
CID 27877890
N-(2-morpholin-4-yl-2-phenylethyl)-5-nitro-2-piperidin-1-ylbenzamide
CID 55574744
2-morpholin-4-yl-5-nitrobenzaldehyde
CID 2794872
(2S)-N-(2-methylphenyl)-2-morpholin-4-yl-2-(3-nitrophenyl)acetamide
CID 7317186
1-(2,4-dinitrophenyl)-2-methyl-2-phenylaziridine
CID 102373762
(3R)-4-(5-nitro-2-pyridinyl)-3-phenylmorpholine
CID 95973208
4-[1-(4-nitrophenyl)ethyl]morpholine
CID 13398803
2-morpholin-4-yl-5-nitro-N-(2-nitrophenyl)benzamide
CID 3524695
2-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-5-nitrobenzonitrile
CID 24651458

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dinitrophenyl)-1-[morpholin-4-yl(phenyl)methyl]-5-phenylpyrazolidin-3-ol?
The IUPAC name of 2-(2,4-dinitrophenyl)-1-[morpholin-4-yl(phenyl)methyl]-5-phenylpyrazolidin-3-ol (CID 134155626) is 2-(2,4-dinitrophenyl)-1-[morpholin-4-yl(phenyl)methyl]-5-phenylpyrazolidin-3-ol.
What is the SMILES notation for 2-(2,4-dinitrophenyl)-1-[morpholin-4-yl(phenyl)methyl]-5-phenylpyrazolidin-3-ol?
The canonical SMILES for 2-(2,4-dinitrophenyl)-1-[morpholin-4-yl(phenyl)methyl]-5-phenylpyrazolidin-3-ol is O=[N+]([O-])c1ccc(N2C(O)CC(c3ccccc3)N2C(c2ccccc2)N2CCOCC2)c([N+](=O)[O-])c1.
What is the InChIKey of 2-(2,4-dinitrophenyl)-1-[morpholin-4-yl(phenyl)methyl]-5-phenylpyrazolidin-3-ol?
The InChIKey is LRNYBFUDKFHGJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O6/c32-25-18-23(19-7-3-1-4-8-19)29(26(20-9-5-2-6-10-20)27-13-15-37-16-14-27)28(25)22-12-11-21(30(33)34)17-24(22)31(35)36/h1-12,17,23,25-26,32H,13-16,18H2.
What are the key properties of 2-(2,4-dinitrophenyl)-1-[morpholin-4-yl(phenyl)methyl]-5-phenylpyrazolidin-3-ol?
2-(2,4-dinitrophenyl)-1-[morpholin-4-yl(phenyl)methyl]-5-phenylpyrazolidin-3-ol has a molecular weight of 505.53 g/mol, XLogP of 4.02, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dinitrophenyl)-1-[morpholin-4-yl(phenyl)methyl]-5-phenylpyrazolidin-3-ol is sourced from PubChem (CID 134155626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).