3,5-bis(1-methylpyrazol-4-yl)-4-nitro-1H-pyrazole

C11H11N7O2 — CID 17382668

IUPAC3,5-bis(1-methylpyrazol-4-yl)-4-nitro-1H-pyrazole
SMILESCn1cc(-c2n[nH]c(-c3cnn(C)c3)c2[N+](=O)[O-])cn1
InChIInChI=1S/C11H11N7O2/c1-16-5-7(3-12-16)9-11(18(19)20)10(15-14-9)8-4-13-17(2)6-8/h3-6H,1-2H3,(H,14,15)
InChIKeyNFFVNNMKCKQAJE-UHFFFAOYSA-N
MW273.26 g/mol
LogP1.12
Rot. Bonds3

About 3,5-bis(1-methylpyrazol-4-yl)-4-nitro-1H-pyrazole

3,5-bis(1-methylpyrazol-4-yl)-4-nitro-1H-pyrazole (PubChem CID 17382668) has the molecular formula C11H11N7O2 and a molecular weight of 273.26 g/mol. Its IUPAC name is 3,5-bis(1-methylpyrazol-4-yl)-4-nitro-1H-pyrazole.

Molecular Properties

Compound Name3,5-bis(1-methylpyrazol-4-yl)-4-nitro-1H-pyrazole
PubChem CID17382668
Molecular FormulaC11H11N7O2
Molecular Weight273.26 g/mol
Exact Mass273.10
IUPAC Name3,5-bis(1-methylpyrazol-4-yl)-4-nitro-1H-pyrazole
SMILESCn1cc(-c2n[nH]c(-c3cnn(C)c3)c2[N+](=O)[O-])cn1
InChIInChI=1S/C11H11N7O2/c1-16-5-7(3-12-16)9-11(18(19)20)10(15-14-9)8-4-13-17(2)6-8/h3-6H,1-2H3,(H,14,15)
InChIKeyNFFVNNMKCKQAJE-UHFFFAOYSA-N
XLogP1.12
TPSA107.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.26
LogP ≤ 51.12
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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Frequently Asked Questions

What is the IUPAC name of 3,5-bis(1-methylpyrazol-4-yl)-4-nitro-1H-pyrazole?
The IUPAC name of 3,5-bis(1-methylpyrazol-4-yl)-4-nitro-1H-pyrazole (CID 17382668) is 3,5-bis(1-methylpyrazol-4-yl)-4-nitro-1H-pyrazole.
What is the SMILES notation for 3,5-bis(1-methylpyrazol-4-yl)-4-nitro-1H-pyrazole?
The canonical SMILES for 3,5-bis(1-methylpyrazol-4-yl)-4-nitro-1H-pyrazole is Cn1cc(-c2n[nH]c(-c3cnn(C)c3)c2[N+](=O)[O-])cn1.
What is the InChIKey of 3,5-bis(1-methylpyrazol-4-yl)-4-nitro-1H-pyrazole?
The InChIKey is NFFVNNMKCKQAJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N7O2/c1-16-5-7(3-12-16)9-11(18(19)20)10(15-14-9)8-4-13-17(2)6-8/h3-6H,1-2H3,(H,14,15).
What are the key properties of 3,5-bis(1-methylpyrazol-4-yl)-4-nitro-1H-pyrazole?
3,5-bis(1-methylpyrazol-4-yl)-4-nitro-1H-pyrazole has a molecular weight of 273.26 g/mol, XLogP of 1.12, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(1-methylpyrazol-4-yl)-4-nitro-1H-pyrazole is sourced from PubChem (CID 17382668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).