4-nitro-1-[(4-nitrophenyl)methyl]pyrazole

C10H8N4O4 — CID 50999544

IUPAC4-nitro-1-[(4-nitrophenyl)methyl]pyrazole
SMILESO=[N+]([O-])c1ccc(Cn2cc([N+](=O)[O-])cn2)cc1
InChIInChI=1S/C10H8N4O4/c15-13(16)9-3-1-8(2-4-9)6-12-7-10(5-11-12)14(17)18/h1-5,7H,6H2
InChIKeyBKXUMOCJRVECDC-UHFFFAOYSA-N
MW248.20 g/mol
LogP1.75
Rot. Bonds4

About 4-nitro-1-[(4-nitrophenyl)methyl]pyrazole

4-nitro-1-[(4-nitrophenyl)methyl]pyrazole (PubChem CID 50999544) has the molecular formula C10H8N4O4 and a molecular weight of 248.20 g/mol. Its IUPAC name is 4-nitro-1-[(4-nitrophenyl)methyl]pyrazole.

Molecular Properties

Compound Name4-nitro-1-[(4-nitrophenyl)methyl]pyrazole
PubChem CID50999544
Molecular FormulaC10H8N4O4
Molecular Weight248.20 g/mol
Exact Mass248.05
IUPAC Name4-nitro-1-[(4-nitrophenyl)methyl]pyrazole
SMILESO=[N+]([O-])c1ccc(Cn2cc([N+](=O)[O-])cn2)cc1
InChIInChI=1S/C10H8N4O4/c15-13(16)9-3-1-8(2-4-9)6-12-7-10(5-11-12)14(17)18/h1-5,7H,6H2
InChIKeyBKXUMOCJRVECDC-UHFFFAOYSA-N
XLogP1.75
TPSA104.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.20
LogP ≤ 51.75
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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Frequently Asked Questions

What is the IUPAC name of 4-nitro-1-[(4-nitrophenyl)methyl]pyrazole?
The IUPAC name of 4-nitro-1-[(4-nitrophenyl)methyl]pyrazole (CID 50999544) is 4-nitro-1-[(4-nitrophenyl)methyl]pyrazole.
What is the SMILES notation for 4-nitro-1-[(4-nitrophenyl)methyl]pyrazole?
The canonical SMILES for 4-nitro-1-[(4-nitrophenyl)methyl]pyrazole is O=[N+]([O-])c1ccc(Cn2cc([N+](=O)[O-])cn2)cc1.
What is the InChIKey of 4-nitro-1-[(4-nitrophenyl)methyl]pyrazole?
The InChIKey is BKXUMOCJRVECDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N4O4/c15-13(16)9-3-1-8(2-4-9)6-12-7-10(5-11-12)14(17)18/h1-5,7H,6H2.
What are the key properties of 4-nitro-1-[(4-nitrophenyl)methyl]pyrazole?
4-nitro-1-[(4-nitrophenyl)methyl]pyrazole has a molecular weight of 248.20 g/mol, XLogP of 1.75, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-1-[(4-nitrophenyl)methyl]pyrazole is sourced from PubChem (CID 50999544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).