[(Z)-[3-methyl-1-(4-nitrophenyl)-5-oxopyrazol-4-ylidene]amino] nitrate

C10H7N5O6 — CID 73456804

IUPAC[(Z)-[3-methyl-1-(4-nitrophenyl)-5-oxopyrazol-4-ylidene]amino] nitrate
SMILESCC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)/C1=N\O[N+](=O)[O-]
InChIInChI=1S/C10H7N5O6/c1-6-9(12-21-15(19)20)10(16)13(11-6)7-2-4-8(5-3-7)14(17)18/h2-5H,1H3/b12-9-
InChIKeyXRGPGOJFVLGCGD-XFXZXTDPSA-N
MW293.20 g/mol
LogP0.88
Rot. Bonds4

About [(Z)-[3-methyl-1-(4-nitrophenyl)-5-oxopyrazol-4-ylidene]amino] nitrate

[(Z)-[3-methyl-1-(4-nitrophenyl)-5-oxopyrazol-4-ylidene]amino] nitrate (PubChem CID 73456804) has the molecular formula C10H7N5O6 and a molecular weight of 293.20 g/mol. Its IUPAC name is [(Z)-[3-methyl-1-(4-nitrophenyl)-5-oxopyrazol-4-ylidene]amino] nitrate.

Molecular Properties

Compound Name[(Z)-[3-methyl-1-(4-nitrophenyl)-5-oxopyrazol-4-ylidene]amino] nitrate
PubChem CID73456804
Molecular FormulaC10H7N5O6
Molecular Weight293.20 g/mol
Exact Mass293.04
IUPAC Name[(Z)-[3-methyl-1-(4-nitrophenyl)-5-oxopyrazol-4-ylidene]amino] nitrate
SMILESCC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)/C1=N\O[N+](=O)[O-]
InChIInChI=1S/C10H7N5O6/c1-6-9(12-21-15(19)20)10(16)13(11-6)7-2-4-8(5-3-7)14(17)18/h2-5H,1H3/b12-9-
InChIKeyXRGPGOJFVLGCGD-XFXZXTDPSA-N
XLogP0.88
TPSA140.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.20
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_fives(89)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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

(4E)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]-5-methyl-2-(4-nitrophenyl)pyrazol-3-one
CID 135939424
4-[(3,4-dimethoxyphenyl)methylidene]-5-methyl-2-(4-nitrophenyl)pyrazol-3-one
CID 2829385
(4E)-4-(furan-2-ylmethylidene)-5-methyl-2-(4-nitrophenyl)pyrazol-3-one
CID 5378480
ethyl 4-[(4Z)-3-methyl-4-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-5-oxopyrazol-1-yl]benzoate
CID 5498165
(4E)-4-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-5-methyl-2-(4-nitrophenyl)pyrazol-3-one
CID 135400272
(4Z)-5-methyl-4-[[5-methyl-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]methylidene]-2-(4-nitrophenyl)pyrazol-3-one
CID 15960358
(4E)-2-(3,4-dimethylphenyl)-5-methyl-4-[(4-nitrophenyl)methylidene]pyrazol-3-one
CID 5285899
5-(4-methoxyphenyl)-2-(4-nitrophenyl)pyrazole-3,4-dione
CID 15351216
(4R)-4-[N-[2-(4-methoxyphenyl)ethyl]-C-methylcarbonimidoyl]-5-methyl-2-(4-nitrophenyl)-4H-pyrazol-3-one
CID 7299578
(4S)-5-methyl-4-nitro-2-(4-nitrophenyl)-4H-pyrazol-3-one
CID 7201535
5-methyl-4,4-dinitro-2-(4-nitrophenyl)pyrazol-3-one
CID 15863706
methyl 2-[3-methyl-1-(4-nitrophenyl)-5-oxo-4H-pyrazol-4-yl]acetate
CID 61381068

Frequently Asked Questions

What is the IUPAC name of [(Z)-[3-methyl-1-(4-nitrophenyl)-5-oxopyrazol-4-ylidene]amino] nitrate?
The IUPAC name of [(Z)-[3-methyl-1-(4-nitrophenyl)-5-oxopyrazol-4-ylidene]amino] nitrate (CID 73456804) is [(Z)-[3-methyl-1-(4-nitrophenyl)-5-oxopyrazol-4-ylidene]amino] nitrate.
What is the SMILES notation for [(Z)-[3-methyl-1-(4-nitrophenyl)-5-oxopyrazol-4-ylidene]amino] nitrate?
The canonical SMILES for [(Z)-[3-methyl-1-(4-nitrophenyl)-5-oxopyrazol-4-ylidene]amino] nitrate is CC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)/C1=N\O[N+](=O)[O-].
What is the InChIKey of [(Z)-[3-methyl-1-(4-nitrophenyl)-5-oxopyrazol-4-ylidene]amino] nitrate?
The InChIKey is XRGPGOJFVLGCGD-XFXZXTDPSA-N. The full InChI is InChI=1S/C10H7N5O6/c1-6-9(12-21-15(19)20)10(16)13(11-6)7-2-4-8(5-3-7)14(17)18/h2-5H,1H3/b12-9-.
What are the key properties of [(Z)-[3-methyl-1-(4-nitrophenyl)-5-oxopyrazol-4-ylidene]amino] nitrate?
[(Z)-[3-methyl-1-(4-nitrophenyl)-5-oxopyrazol-4-ylidene]amino] nitrate has a molecular weight of 293.20 g/mol, XLogP of 0.88, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[3-methyl-1-(4-nitrophenyl)-5-oxopyrazol-4-ylidene]amino] nitrate is sourced from PubChem (CID 73456804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).