5-methyl-4,4-dinitro-2-(4-nitrophenyl)pyrazol-3-one

C10H7N5O7 — CID 15863706

IUPAC5-methyl-4,4-dinitro-2-(4-nitrophenyl)pyrazol-3-one
SMILESCC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)C1([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C10H7N5O7/c1-6-10(14(19)20,15(21)22)9(16)12(11-6)7-2-4-8(5-3-7)13(17)18/h2-5H,1H3
InChIKeyWHBLLZNWXKAYMB-UHFFFAOYSA-N
MW309.19 g/mol
LogP0.57
Rot. Bonds4

About 5-methyl-4,4-dinitro-2-(4-nitrophenyl)pyrazol-3-one

5-methyl-4,4-dinitro-2-(4-nitrophenyl)pyrazol-3-one (PubChem CID 15863706) has the molecular formula C10H7N5O7 and a molecular weight of 309.19 g/mol. Its IUPAC name is 5-methyl-4,4-dinitro-2-(4-nitrophenyl)pyrazol-3-one.

Molecular Properties

Compound Name5-methyl-4,4-dinitro-2-(4-nitrophenyl)pyrazol-3-one
PubChem CID15863706
Molecular FormulaC10H7N5O7
Molecular Weight309.19 g/mol
Exact Mass309.03
IUPAC Name5-methyl-4,4-dinitro-2-(4-nitrophenyl)pyrazol-3-one
SMILESCC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)C1([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C10H7N5O7/c1-6-10(14(19)20,15(21)22)9(16)12(11-6)7-2-4-8(5-3-7)13(17)18/h2-5H,1H3
InChIKeyWHBLLZNWXKAYMB-UHFFFAOYSA-N
XLogP0.57
TPSA162.09 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.19
LogP ≤ 50.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(6R,10S)-1-methyl-6,10-bis(4-nitrophenyl)-3-phenyl-2,3,7,9-tetrazaspiro[4.5]dec-1-ene-4,8-dione
CID 71553118
(4S)-5-methyl-4-nitro-2-(4-nitrophenyl)-4H-pyrazol-3-one
CID 7201535
3,4-dimethyl-1-(4-nitrophenyl)pyrrole
CID 794697
(4-nitrophenyl)-[3,4,4,5-tetramethyl-2-(4-nitrophenyl)pyrazol-3-yl]diazene
CID 13112667
[(Z)-[3-methyl-1-(4-nitrophenyl)-5-oxopyrazol-4-ylidene]amino] nitrate
CID 73456804
1-methyl-4-nitrobenzene;hydrofluoride
CID 174946488
4-(3,4-dimethyl-5-oxo-1-phenylpyrazol-4-yl)-4,5-dimethyl-2-phenylpyrazol-3-one
CID 43834929
1-(4-methylphenyl)-4-(4-nitrophenyl)piperazine
CID 12668784
2-[3-methyl-1-(4-nitrophenyl)-5-oxo-4H-pyrazol-4-yl]acetic acid
CID 43150045
4-methyl-2-(4-nitrophenyl)-5-(trifluoromethyl)-4H-pyrazol-3-one
CID 63742736
4-methyl-1-(4-nitrophenyl)pyrazole-3-carbaldehyde
CID 139674879
4-(3,4,4-trimethyl-5-oxopyrazol-1-yl)benzoic acid
CID 134090412

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4,4-dinitro-2-(4-nitrophenyl)pyrazol-3-one?
The IUPAC name of 5-methyl-4,4-dinitro-2-(4-nitrophenyl)pyrazol-3-one (CID 15863706) is 5-methyl-4,4-dinitro-2-(4-nitrophenyl)pyrazol-3-one.
What is the SMILES notation for 5-methyl-4,4-dinitro-2-(4-nitrophenyl)pyrazol-3-one?
The canonical SMILES for 5-methyl-4,4-dinitro-2-(4-nitrophenyl)pyrazol-3-one is CC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)C1([N+](=O)[O-])[N+](=O)[O-].
What is the InChIKey of 5-methyl-4,4-dinitro-2-(4-nitrophenyl)pyrazol-3-one?
The InChIKey is WHBLLZNWXKAYMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7N5O7/c1-6-10(14(19)20,15(21)22)9(16)12(11-6)7-2-4-8(5-3-7)13(17)18/h2-5H,1H3.
What are the key properties of 5-methyl-4,4-dinitro-2-(4-nitrophenyl)pyrazol-3-one?
5-methyl-4,4-dinitro-2-(4-nitrophenyl)pyrazol-3-one has a molecular weight of 309.19 g/mol, XLogP of 0.57, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4,4-dinitro-2-(4-nitrophenyl)pyrazol-3-one is sourced from PubChem (CID 15863706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).