3,5-dimethyl-1-(4-nitro-1H-pyrazol-5-yl)pyrazole

C8H9N5O2 — CID 12560578

IUPAC3,5-dimethyl-1-(4-nitro-1H-pyrazol-5-yl)pyrazole
SMILESCc1cc(C)n(-c2[nH]ncc2[N+](=O)[O-])n1
InChIInChI=1S/C8H9N5O2/c1-5-3-6(2)12(11-5)8-7(13(14)15)4-9-10-8/h3-4H,1-2H3,(H,9,10)
InChIKeyKWJTVZXJAUENGV-UHFFFAOYSA-N
MW207.19 g/mol
LogP1.12
Rot. Bonds2

About 3,5-dimethyl-1-(4-nitro-1H-pyrazol-5-yl)pyrazole

3,5-dimethyl-1-(4-nitro-1H-pyrazol-5-yl)pyrazole (PubChem CID 12560578) has the molecular formula C8H9N5O2 and a molecular weight of 207.19 g/mol. Its IUPAC name is 3,5-dimethyl-1-(4-nitro-1H-pyrazol-5-yl)pyrazole.

Molecular Properties

Compound Name3,5-dimethyl-1-(4-nitro-1H-pyrazol-5-yl)pyrazole
PubChem CID12560578
Molecular FormulaC8H9N5O2
Molecular Weight207.19 g/mol
Exact Mass207.08
IUPAC Name3,5-dimethyl-1-(4-nitro-1H-pyrazol-5-yl)pyrazole
SMILESCc1cc(C)n(-c2[nH]ncc2[N+](=O)[O-])n1
InChIInChI=1S/C8H9N5O2/c1-5-3-6(2)12(11-5)8-7(13(14)15)4-9-10-8/h3-4H,1-2H3,(H,9,10)
InChIKeyKWJTVZXJAUENGV-UHFFFAOYSA-N
XLogP1.12
TPSA89.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.19
LogP ≤ 51.12
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 3,5-dimethyl-1-(4-nitro-1H-pyrazol-5-yl)pyrazole?
The IUPAC name of 3,5-dimethyl-1-(4-nitro-1H-pyrazol-5-yl)pyrazole (CID 12560578) is 3,5-dimethyl-1-(4-nitro-1H-pyrazol-5-yl)pyrazole.
What is the SMILES notation for 3,5-dimethyl-1-(4-nitro-1H-pyrazol-5-yl)pyrazole?
The canonical SMILES for 3,5-dimethyl-1-(4-nitro-1H-pyrazol-5-yl)pyrazole is Cc1cc(C)n(-c2[nH]ncc2[N+](=O)[O-])n1.
What is the InChIKey of 3,5-dimethyl-1-(4-nitro-1H-pyrazol-5-yl)pyrazole?
The InChIKey is KWJTVZXJAUENGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N5O2/c1-5-3-6(2)12(11-5)8-7(13(14)15)4-9-10-8/h3-4H,1-2H3,(H,9,10).
What are the key properties of 3,5-dimethyl-1-(4-nitro-1H-pyrazol-5-yl)pyrazole?
3,5-dimethyl-1-(4-nitro-1H-pyrazol-5-yl)pyrazole has a molecular weight of 207.19 g/mol, XLogP of 1.12, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-1-(4-nitro-1H-pyrazol-5-yl)pyrazole is sourced from PubChem (CID 12560578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).