1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-3,5-dimethyl-4-nitropyrazole

C11H14BrN5O2 — CID 17024769

IUPAC1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-3,5-dimethyl-4-nitropyrazole
SMILESCc1nn(Cn2nc(C)c([N+](=O)[O-])c2C)c(C)c1Br
InChIInChI=1S/C11H14BrN5O2/c1-6-10(12)8(3)15(13-6)5-16-9(4)11(17(18)19)7(2)14-16/h5H2,1-4H3
InChIKeyWUDOEEMGHKNHBP-UHFFFAOYSA-N
MW328.17 g/mol
LogP2.49
Rot. Bonds3

About 1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-3,5-dimethyl-4-nitropyrazole

1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-3,5-dimethyl-4-nitropyrazole (PubChem CID 17024769) has the molecular formula C11H14BrN5O2 and a molecular weight of 328.17 g/mol. Its IUPAC name is 1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-3,5-dimethyl-4-nitropyrazole.

Molecular Properties

Compound Name1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-3,5-dimethyl-4-nitropyrazole
PubChem CID17024769
Molecular FormulaC11H14BrN5O2
Molecular Weight328.17 g/mol
Exact Mass327.03
IUPAC Name1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-3,5-dimethyl-4-nitropyrazole
SMILESCc1nn(Cn2nc(C)c([N+](=O)[O-])c2C)c(C)c1Br
InChIInChI=1S/C11H14BrN5O2/c1-6-10(12)8(3)15(13-6)5-16-9(4)11(17(18)19)7(2)14-16/h5H2,1-4H3
InChIKeyWUDOEEMGHKNHBP-UHFFFAOYSA-N
XLogP2.49
TPSA78.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.17
LogP ≤ 52.49
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 1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-3,5-dimethyl-4-nitropyrazole?
The IUPAC name of 1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-3,5-dimethyl-4-nitropyrazole (CID 17024769) is 1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-3,5-dimethyl-4-nitropyrazole.
What is the SMILES notation for 1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-3,5-dimethyl-4-nitropyrazole?
The canonical SMILES for 1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-3,5-dimethyl-4-nitropyrazole is Cc1nn(Cn2nc(C)c([N+](=O)[O-])c2C)c(C)c1Br.
What is the InChIKey of 1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-3,5-dimethyl-4-nitropyrazole?
The InChIKey is WUDOEEMGHKNHBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrN5O2/c1-6-10(12)8(3)15(13-6)5-16-9(4)11(17(18)19)7(2)14-16/h5H2,1-4H3.
What are the key properties of 1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-3,5-dimethyl-4-nitropyrazole?
1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-3,5-dimethyl-4-nitropyrazole has a molecular weight of 328.17 g/mol, XLogP of 2.49, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-3,5-dimethyl-4-nitropyrazole is sourced from PubChem (CID 17024769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).