1-nitro-2-[(5-phenyl-1H-pyrazol-4-yl)methylideneamino]guanidine

C11H11N7O2 — CID 3544962

IUPAC1-nitro-2-[(5-phenyl-1H-pyrazol-4-yl)methylideneamino]guanidine
SMILESNC(=NN=Cc1cn[nH]c1-c1ccccc1)N[N+](=O)[O-]
InChIInChI=1S/C11H11N7O2/c12-11(17-18(19)20)16-14-7-9-6-13-15-10(9)8-4-2-1-3-5-8/h1-7H,(H,13,15)(H3,12,16,17)
InChIKeyWOODZVJASDHGLD-UHFFFAOYSA-N
MW273.26 g/mol
LogP0.51
Rot. Bonds4

About 1-nitro-2-[(5-phenyl-1H-pyrazol-4-yl)methylideneamino]guanidine

1-nitro-2-[(5-phenyl-1H-pyrazol-4-yl)methylideneamino]guanidine (PubChem CID 3544962) has the molecular formula C11H11N7O2 and a molecular weight of 273.26 g/mol. Its IUPAC name is 1-nitro-2-[(5-phenyl-1H-pyrazol-4-yl)methylideneamino]guanidine.

Molecular Properties

Compound Name1-nitro-2-[(5-phenyl-1H-pyrazol-4-yl)methylideneamino]guanidine
PubChem CID3544962
Molecular FormulaC11H11N7O2
Molecular Weight273.26 g/mol
Exact Mass273.10
IUPAC Name1-nitro-2-[(5-phenyl-1H-pyrazol-4-yl)methylideneamino]guanidine
SMILESNC(=NN=Cc1cn[nH]c1-c1ccccc1)N[N+](=O)[O-]
InChIInChI=1S/C11H11N7O2/c12-11(17-18(19)20)16-14-7-9-6-13-15-10(9)8-4-2-1-3-5-8/h1-7H,(H,13,15)(H3,12,16,17)
InChIKeyWOODZVJASDHGLD-UHFFFAOYSA-N
XLogP0.51
TPSA134.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.26
LogP ≤ 50.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(2-hydroxyphenyl)methylideneamino]-1-nitroguanidine
CID 141229523
N-[(Z)-(5-phenyl-1H-pyrazol-4-yl)methylideneamino]benzamide
CID 136900537
1-nitro-2-[(E)-quinolin-2-ylmethylideneamino]guanidine
CID 14001038
2-[(E)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]-1-nitroguanidine
CID 135613058
1-nitro-2-[(Z)-(4-nitrophenyl)methylideneamino]guanidine
CID 6765521
N-[2-oxo-3-[(5-phenyl-1H-pyrazol-4-yl)methylideneamino]propyl]benzamide
CID 159791235
N-[2-oxo-2-[(2E)-2-[(5-phenyl-1H-pyrazol-4-yl)methylidene]hydrazinyl]ethyl]benzamide
CID 135425046
2-[(E)-(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]-1-nitroguanidine
CID 137088956
N-[(Z)-(5-phenyl-1H-pyrazol-4-yl)methylideneamino]naphthalene-2-carboxamide
CID 135958015
1-[(E)-(5-phenyl-1H-pyrazol-4-yl)methylideneamino]tetrazol-5-amine
CID 135470951
2-(5-aminotetrazol-1-yl)-N-[(5-phenyl-1H-pyrazol-4-yl)methylideneamino]acetamide
CID 947960
2-methyl-N-[(E)-(5-phenyl-1H-pyrazol-4-yl)methylideneamino]pyrazole-3-carboxamide
CID 135621577

Frequently Asked Questions

What is the IUPAC name of 1-nitro-2-[(5-phenyl-1H-pyrazol-4-yl)methylideneamino]guanidine?
The IUPAC name of 1-nitro-2-[(5-phenyl-1H-pyrazol-4-yl)methylideneamino]guanidine (CID 3544962) is 1-nitro-2-[(5-phenyl-1H-pyrazol-4-yl)methylideneamino]guanidine.
What is the SMILES notation for 1-nitro-2-[(5-phenyl-1H-pyrazol-4-yl)methylideneamino]guanidine?
The canonical SMILES for 1-nitro-2-[(5-phenyl-1H-pyrazol-4-yl)methylideneamino]guanidine is NC(=NN=Cc1cn[nH]c1-c1ccccc1)N[N+](=O)[O-].
What is the InChIKey of 1-nitro-2-[(5-phenyl-1H-pyrazol-4-yl)methylideneamino]guanidine?
The InChIKey is WOODZVJASDHGLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N7O2/c12-11(17-18(19)20)16-14-7-9-6-13-15-10(9)8-4-2-1-3-5-8/h1-7H,(H,13,15)(H3,12,16,17).
What are the key properties of 1-nitro-2-[(5-phenyl-1H-pyrazol-4-yl)methylideneamino]guanidine?
1-nitro-2-[(5-phenyl-1H-pyrazol-4-yl)methylideneamino]guanidine has a molecular weight of 273.26 g/mol, XLogP of 0.51, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitro-2-[(5-phenyl-1H-pyrazol-4-yl)methylideneamino]guanidine is sourced from PubChem (CID 3544962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).