4-(4-nitrophenyl)-2-[4-[4-(4-nitrophenyl)-5-oxo-1H-pyrazol-2-yl]-3-oxopentan-2-yl]-1H-pyrazol-5-one

C23H20N6O7 — CID 150979104

IUPAC4-(4-nitrophenyl)-2-[4-[4-(4-nitrophenyl)-5-oxo-1H-pyrazol-2-yl]-3-oxopentan-2-yl]-1H-pyrazol-5-one
SMILESCC(C(=O)C(C)n1cc(-c2ccc([N+](=O)[O-])cc2)c(=O)[nH]1)n1cc(-c2ccc([N+](=O)[O-])cc2)c(=O)[nH]1
InChIInChI=1S/C23H20N6O7/c1-13(26-11-19(22(31)24-26)15-3-7-17(8-4-15)28(33)34)21(30)14(2)27-12-20(23(32)25-27)16-5-9-18(10-6-16)29(35)36/h3-14H,1-2H3,(H,24,31)(H,25,32)
InChIKeyLPSFFHMNXFISGK-UHFFFAOYSA-N
MW492.45 g/mol
LogP3.21
Rot. Bonds8

About 4-(4-nitrophenyl)-2-[4-[4-(4-nitrophenyl)-5-oxo-1H-pyrazol-2-yl]-3-oxopentan-2-yl]-1H-pyrazol-5-one

4-(4-nitrophenyl)-2-[4-[4-(4-nitrophenyl)-5-oxo-1H-pyrazol-2-yl]-3-oxopentan-2-yl]-1H-pyrazol-5-one (PubChem CID 150979104) has the molecular formula C23H20N6O7 and a molecular weight of 492.45 g/mol. Its IUPAC name is 4-(4-nitrophenyl)-2-[4-[4-(4-nitrophenyl)-5-oxo-1H-pyrazol-2-yl]-3-oxopentan-2-yl]-1H-pyrazol-5-one.

Molecular Properties

Compound Name4-(4-nitrophenyl)-2-[4-[4-(4-nitrophenyl)-5-oxo-1H-pyrazol-2-yl]-3-oxopentan-2-yl]-1H-pyrazol-5-one
PubChem CID150979104
Molecular FormulaC23H20N6O7
Molecular Weight492.45 g/mol
Exact Mass492.14
IUPAC Name4-(4-nitrophenyl)-2-[4-[4-(4-nitrophenyl)-5-oxo-1H-pyrazol-2-yl]-3-oxopentan-2-yl]-1H-pyrazol-5-one
SMILESCC(C(=O)C(C)n1cc(-c2ccc([N+](=O)[O-])cc2)c(=O)[nH]1)n1cc(-c2ccc([N+](=O)[O-])cc2)c(=O)[nH]1
InChIInChI=1S/C23H20N6O7/c1-13(26-11-19(22(31)24-26)15-3-7-17(8-4-15)28(33)34)21(30)14(2)27-12-20(23(32)25-27)16-5-9-18(10-6-16)29(35)36/h3-14H,1-2H3,(H,24,31)(H,25,32)
InChIKeyLPSFFHMNXFISGK-UHFFFAOYSA-N
XLogP3.21
TPSA178.93 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.45
LogP ≤ 53.21
H-Bond Donors ≤ 52
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'}

Analyze 4-(4-nitrophenyl)-2-[4-[4-(4-nitrophenyl)-5-oxo-1H-pyrazol-2-yl]-3-oxopentan-2-yl]-1H-pyrazol-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-amino-2-(2-methylpropanoyl)-4-(4-nitrophenyl)pyrrole-3-carboxamide
CID 174545277
ethanol;1,2,3,4,5,6-hexakis(4-nitrophenyl)benzene
CID 139036987
sodium 2-(5-nitro-1,3-dioxoisoindol-2-yl)propanoate
CID 24940940
3-methyl-4-(4-nitrophenyl)phenol
CID 118072447
3-(hydroxymethyl)-1-(2-methylpropyl)-6-(4-nitrophenyl)pyridin-2-one
CID 82516944
1-(4-nitrophenyl)-2-[2-[2-[2-(4-nitrophenyl)phenyl]phenyl]phenyl]benzene
CID 102592061
4-nitrophenol;propan-2-one
CID 18924338
propan-2-yl 2-(4-nitrophenyl)acetate
CID 86145562
(2R)-2-hydroxy-4-methyl-1-(4-nitrophenyl)pentan-3-one
CID 130433876
3-(4-nitrophenyl)furan-2-carboxylic acid
CID 67253142
(1S)-1-[5-(4-nitrophenyl)furan-2-yl]ethanol
CID 177461578
3-hydroxy-1-(4-nitrophenyl)butan-2-one
CID 90923881

Frequently Asked Questions

What is the IUPAC name of 4-(4-nitrophenyl)-2-[4-[4-(4-nitrophenyl)-5-oxo-1H-pyrazol-2-yl]-3-oxopentan-2-yl]-1H-pyrazol-5-one?
The IUPAC name of 4-(4-nitrophenyl)-2-[4-[4-(4-nitrophenyl)-5-oxo-1H-pyrazol-2-yl]-3-oxopentan-2-yl]-1H-pyrazol-5-one (CID 150979104) is 4-(4-nitrophenyl)-2-[4-[4-(4-nitrophenyl)-5-oxo-1H-pyrazol-2-yl]-3-oxopentan-2-yl]-1H-pyrazol-5-one.
What is the SMILES notation for 4-(4-nitrophenyl)-2-[4-[4-(4-nitrophenyl)-5-oxo-1H-pyrazol-2-yl]-3-oxopentan-2-yl]-1H-pyrazol-5-one?
The canonical SMILES for 4-(4-nitrophenyl)-2-[4-[4-(4-nitrophenyl)-5-oxo-1H-pyrazol-2-yl]-3-oxopentan-2-yl]-1H-pyrazol-5-one is CC(C(=O)C(C)n1cc(-c2ccc([N+](=O)[O-])cc2)c(=O)[nH]1)n1cc(-c2ccc([N+](=O)[O-])cc2)c(=O)[nH]1.
What is the InChIKey of 4-(4-nitrophenyl)-2-[4-[4-(4-nitrophenyl)-5-oxo-1H-pyrazol-2-yl]-3-oxopentan-2-yl]-1H-pyrazol-5-one?
The InChIKey is LPSFFHMNXFISGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N6O7/c1-13(26-11-19(22(31)24-26)15-3-7-17(8-4-15)28(33)34)21(30)14(2)27-12-20(23(32)25-27)16-5-9-18(10-6-16)29(35)36/h3-14H,1-2H3,(H,24,31)(H,25,32).
What are the key properties of 4-(4-nitrophenyl)-2-[4-[4-(4-nitrophenyl)-5-oxo-1H-pyrazol-2-yl]-3-oxopentan-2-yl]-1H-pyrazol-5-one?
4-(4-nitrophenyl)-2-[4-[4-(4-nitrophenyl)-5-oxo-1H-pyrazol-2-yl]-3-oxopentan-2-yl]-1H-pyrazol-5-one has a molecular weight of 492.45 g/mol, XLogP of 3.21, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-nitrophenyl)-2-[4-[4-(4-nitrophenyl)-5-oxo-1H-pyrazol-2-yl]-3-oxopentan-2-yl]-1H-pyrazol-5-one is sourced from PubChem (CID 150979104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).