1-ethenyl-4-nitropyrazole;4-nitro-1H-pyrazole

C8H8N6O4 — CID 158547215

IUPAC1-ethenyl-4-nitropyrazole;4-nitro-1H-pyrazole
SMILESC=Cn1cc([N+](=O)[O-])cn1.O=[N+]([O-])c1cn[nH]c1
InChIInChI=1S/C5H5N3O2.C3H3N3O2/c1-2-7-4-5(3-6-7)8(9)10;7-6(8)3-1-4-5-2-3/h2-4H,1H2;1-2H,(H,4,5)
InChIKeyHPGQYVFZKKHHNZ-UHFFFAOYSA-N
MW252.19 g/mol
LogP1.21
Rot. Bonds3

About 1-ethenyl-4-nitropyrazole;4-nitro-1H-pyrazole

1-ethenyl-4-nitropyrazole;4-nitro-1H-pyrazole (PubChem CID 158547215) has the molecular formula C8H8N6O4 and a molecular weight of 252.19 g/mol. Its IUPAC name is 1-ethenyl-4-nitropyrazole;4-nitro-1H-pyrazole.

Molecular Properties

Compound Name1-ethenyl-4-nitropyrazole;4-nitro-1H-pyrazole
PubChem CID158547215
Molecular FormulaC8H8N6O4
Molecular Weight252.19 g/mol
Exact Mass252.06
IUPAC Name1-ethenyl-4-nitropyrazole;4-nitro-1H-pyrazole
SMILESC=Cn1cc([N+](=O)[O-])cn1.O=[N+]([O-])c1cn[nH]c1
InChIInChI=1S/C5H5N3O2.C3H3N3O2/c1-2-7-4-5(3-6-7)8(9)10;7-6(8)3-1-4-5-2-3/h2-4H,1H2;1-2H,(H,4,5)
InChIKeyHPGQYVFZKKHHNZ-UHFFFAOYSA-N
XLogP1.21
TPSA132.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.19
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(4-aminopyrazol-1-yl)ethanol;4-nitro-1H-pyrazole;2-(4-nitropyrazol-1-yl)ethanol
CID 159607238
1-[(4-ethenylphenyl)methyl]-4-nitropyrazole
CID 91823815
2-ethenyl-4-nitrotriazole
CID 23279534
1-[2-[2-[2-(4-aminopyrazol-1-yl)ethoxy]ethoxy]ethoxy]propan-2-one;4-nitro-1H-pyrazole;1-[2-[2-[2-(4-nitropyrazol-1-yl)ethoxy]ethoxy]ethoxy]propan-2-one;2-[2-[2-(2-oxopropoxy)ethoxy]ethoxy]ethyl methanesulfonate
CID 159548603
1-(2-but-3-enylsulfanylethyl)-4-nitropyrazole
CID 75386213
5-chloro-2-(4-nitropyrazol-1-yl)pyrimidine
CID 71974226
1-(4-nitropyrazol-1-yl)piperidine;hydrochloride
CID 155191706
4-nitro-1-phenylpyrazole
CID 2755894
2-(4-nitropyrazol-1-yl)ethanamine
CID 7017136
ethyl 2-methyl-2-(4-nitropyrazol-1-yl)propanoate
CID 4773128
1-ethyl-4-nitro-N-(1H-pyrazol-4-yl)pyrrole-2-carboxamide
CID 43639722
1-(4-nitropyrazol-1-yl)-1,2,4-triazole
CID 141178933

Frequently Asked Questions

What is the IUPAC name of 1-ethenyl-4-nitropyrazole;4-nitro-1H-pyrazole?
The IUPAC name of 1-ethenyl-4-nitropyrazole;4-nitro-1H-pyrazole (CID 158547215) is 1-ethenyl-4-nitropyrazole;4-nitro-1H-pyrazole.
What is the SMILES notation for 1-ethenyl-4-nitropyrazole;4-nitro-1H-pyrazole?
The canonical SMILES for 1-ethenyl-4-nitropyrazole;4-nitro-1H-pyrazole is C=Cn1cc([N+](=O)[O-])cn1.O=[N+]([O-])c1cn[nH]c1.
What is the InChIKey of 1-ethenyl-4-nitropyrazole;4-nitro-1H-pyrazole?
The InChIKey is HPGQYVFZKKHHNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5N3O2.C3H3N3O2/c1-2-7-4-5(3-6-7)8(9)10;7-6(8)3-1-4-5-2-3/h2-4H,1H2;1-2H,(H,4,5).
What are the key properties of 1-ethenyl-4-nitropyrazole;4-nitro-1H-pyrazole?
1-ethenyl-4-nitropyrazole;4-nitro-1H-pyrazole has a molecular weight of 252.19 g/mol, XLogP of 1.21, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethenyl-4-nitropyrazole;4-nitro-1H-pyrazole is sourced from PubChem (CID 158547215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).