3-nitro-1-[2-(4-nitrophenyl)ethyl]pyrazole

C11H10N4O4 — CID 56604323

IUPAC3-nitro-1-[2-(4-nitrophenyl)ethyl]pyrazole
SMILESO=[N+]([O-])c1ccc(CCn2ccc([N+](=O)[O-])n2)cc1
InChIInChI=1S/C11H10N4O4/c16-14(17)10-3-1-9(2-4-10)5-7-13-8-6-11(12-13)15(18)19/h1-4,6,8H,5,7H2
InChIKeyACKMUGZRBMTVKW-UHFFFAOYSA-N
MW262.23 g/mol
LogP1.94
Rot. Bonds5

About 3-nitro-1-[2-(4-nitrophenyl)ethyl]pyrazole

3-nitro-1-[2-(4-nitrophenyl)ethyl]pyrazole (PubChem CID 56604323) has the molecular formula C11H10N4O4 and a molecular weight of 262.23 g/mol. Its IUPAC name is 3-nitro-1-[2-(4-nitrophenyl)ethyl]pyrazole.

Molecular Properties

Compound Name3-nitro-1-[2-(4-nitrophenyl)ethyl]pyrazole
PubChem CID56604323
Molecular FormulaC11H10N4O4
Molecular Weight262.23 g/mol
Exact Mass262.07
IUPAC Name3-nitro-1-[2-(4-nitrophenyl)ethyl]pyrazole
SMILESO=[N+]([O-])c1ccc(CCn2ccc([N+](=O)[O-])n2)cc1
InChIInChI=1S/C11H10N4O4/c16-14(17)10-3-1-9(2-4-10)5-7-13-8-6-11(12-13)15(18)19/h1-4,6,8H,5,7H2
InChIKeyACKMUGZRBMTVKW-UHFFFAOYSA-N
XLogP1.94
TPSA104.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.23
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

4-[2-(4-nitrophenyl)ethyl]-1,2,4-triazole
CID 86098607
4-bromo-3-nitro-1-[2-(4-nitrophenyl)ethyl]pyrazole
CID 61193887
1-(bromomethyl)-3-nitropyrazole
CID 58266069
1-[(4-ethylphenyl)methyl]-3-nitropyrazole
CID 118560160
4-nitro-2-[(3-nitropyrazol-1-yl)methyl]aniline
CID 62195239
2-(chloromethyl)-1-[2-(4-nitrophenyl)ethyl]imidazole
CID 62223074
1-[2-(4-nitrophenyl)ethyl]pyrrolidine
CID 10536901
3-[(S)-methylsulfinyl]-4-[2-(4-nitrophenyl)ethyl]-1,2,4-triazole
CID 95623173
1-[2-(4-nitrophenyl)ethyl]pyridin-2-one
CID 116618476
3,5-dibromo-1-[2-(4-nitrophenyl)ethyl]pyrazole
CID 114692531
4-[(3-nitropyrazol-1-yl)methyl]benzoic acid
CID 819614
2-(4-nitrophenyl)ethylazanium nitrate
CID 140513510

Frequently Asked Questions

What is the IUPAC name of 3-nitro-1-[2-(4-nitrophenyl)ethyl]pyrazole?
The IUPAC name of 3-nitro-1-[2-(4-nitrophenyl)ethyl]pyrazole (CID 56604323) is 3-nitro-1-[2-(4-nitrophenyl)ethyl]pyrazole.
What is the SMILES notation for 3-nitro-1-[2-(4-nitrophenyl)ethyl]pyrazole?
The canonical SMILES for 3-nitro-1-[2-(4-nitrophenyl)ethyl]pyrazole is O=[N+]([O-])c1ccc(CCn2ccc([N+](=O)[O-])n2)cc1.
What is the InChIKey of 3-nitro-1-[2-(4-nitrophenyl)ethyl]pyrazole?
The InChIKey is ACKMUGZRBMTVKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4O4/c16-14(17)10-3-1-9(2-4-10)5-7-13-8-6-11(12-13)15(18)19/h1-4,6,8H,5,7H2.
What are the key properties of 3-nitro-1-[2-(4-nitrophenyl)ethyl]pyrazole?
3-nitro-1-[2-(4-nitrophenyl)ethyl]pyrazole has a molecular weight of 262.23 g/mol, XLogP of 1.94, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-1-[2-(4-nitrophenyl)ethyl]pyrazole is sourced from PubChem (CID 56604323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).