3-imidazol-1-yl-5-methyl-4-nitro-1H-pyrazole

C7H7N5O2 — CID 776375

IUPAC3-imidazol-1-yl-5-methyl-4-nitro-1H-pyrazole
SMILESCc1[nH]nc(-n2ccnc2)c1[N+](=O)[O-]
InChIInChI=1S/C7H7N5O2/c1-5-6(12(13)14)7(10-9-5)11-3-2-8-4-11/h2-4H,1H3,(H,9,10)
InChIKeyQWDFKBAHUKCFLW-UHFFFAOYSA-N
MW193.17 g/mol
LogP0.81
Rot. Bonds2

About 3-imidazol-1-yl-5-methyl-4-nitro-1H-pyrazole

3-imidazol-1-yl-5-methyl-4-nitro-1H-pyrazole (PubChem CID 776375) has the molecular formula C7H7N5O2 and a molecular weight of 193.17 g/mol. Its IUPAC name is 3-imidazol-1-yl-5-methyl-4-nitro-1H-pyrazole.

Molecular Properties

Compound Name3-imidazol-1-yl-5-methyl-4-nitro-1H-pyrazole
PubChem CID776375
Molecular FormulaC7H7N5O2
Molecular Weight193.17 g/mol
Exact Mass193.06
IUPAC Name3-imidazol-1-yl-5-methyl-4-nitro-1H-pyrazole
SMILESCc1[nH]nc(-n2ccnc2)c1[N+](=O)[O-]
InChIInChI=1S/C7H7N5O2/c1-5-6(12(13)14)7(10-9-5)11-3-2-8-4-11/h2-4H,1H3,(H,9,10)
InChIKeyQWDFKBAHUKCFLW-UHFFFAOYSA-N
XLogP0.81
TPSA89.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.17
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 3-imidazol-1-yl-5-methyl-4-nitro-1H-pyrazole?
The IUPAC name of 3-imidazol-1-yl-5-methyl-4-nitro-1H-pyrazole (CID 776375) is 3-imidazol-1-yl-5-methyl-4-nitro-1H-pyrazole.
What is the SMILES notation for 3-imidazol-1-yl-5-methyl-4-nitro-1H-pyrazole?
The canonical SMILES for 3-imidazol-1-yl-5-methyl-4-nitro-1H-pyrazole is Cc1[nH]nc(-n2ccnc2)c1[N+](=O)[O-].
What is the InChIKey of 3-imidazol-1-yl-5-methyl-4-nitro-1H-pyrazole?
The InChIKey is QWDFKBAHUKCFLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N5O2/c1-5-6(12(13)14)7(10-9-5)11-3-2-8-4-11/h2-4H,1H3,(H,9,10).
What are the key properties of 3-imidazol-1-yl-5-methyl-4-nitro-1H-pyrazole?
3-imidazol-1-yl-5-methyl-4-nitro-1H-pyrazole has a molecular weight of 193.17 g/mol, XLogP of 0.81, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-imidazol-1-yl-5-methyl-4-nitro-1H-pyrazole is sourced from PubChem (CID 776375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).