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

C11H14N6O4 — CID 71337454

IUPAC1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-3,5-dimethyl-4-nitropyrazole
SMILESCc1nn(Cn2nc(C)c([N+](=O)[O-])c2C)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C11H14N6O4/c1-6-10(16(18)19)8(3)14(12-6)5-15-9(4)11(17(20)21)7(2)13-15/h5H2,1-4H3
InChIKeyNLPWKWKKRUNSTA-UHFFFAOYSA-N
MW294.27 g/mol
LogP1.64
Rot. Bonds4

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

1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-3,5-dimethyl-4-nitropyrazole (PubChem CID 71337454) has the molecular formula C11H14N6O4 and a molecular weight of 294.27 g/mol. Its IUPAC name is 1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-3,5-dimethyl-4-nitropyrazole.

Molecular Properties

Compound Name1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-3,5-dimethyl-4-nitropyrazole
PubChem CID71337454
Molecular FormulaC11H14N6O4
Molecular Weight294.27 g/mol
Exact Mass294.11
IUPAC Name1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-3,5-dimethyl-4-nitropyrazole
SMILESCc1nn(Cn2nc(C)c([N+](=O)[O-])c2C)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C11H14N6O4/c1-6-10(16(18)19)8(3)14(12-6)5-15-9(4)11(17(20)21)7(2)13-15/h5H2,1-4H3
InChIKeyNLPWKWKKRUNSTA-UHFFFAOYSA-N
XLogP1.64
TPSA121.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.27
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-3,5-dimethyl-4-nitropyrazole?
The IUPAC name of 1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-3,5-dimethyl-4-nitropyrazole (CID 71337454) is 1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-3,5-dimethyl-4-nitropyrazole.
What is the SMILES notation for 1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-3,5-dimethyl-4-nitropyrazole?
The canonical SMILES for 1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-3,5-dimethyl-4-nitropyrazole is Cc1nn(Cn2nc(C)c([N+](=O)[O-])c2C)c(C)c1[N+](=O)[O-].
What is the InChIKey of 1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-3,5-dimethyl-4-nitropyrazole?
The InChIKey is NLPWKWKKRUNSTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N6O4/c1-6-10(16(18)19)8(3)14(12-6)5-15-9(4)11(17(20)21)7(2)13-15/h5H2,1-4H3.
What are the key properties of 1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-3,5-dimethyl-4-nitropyrazole?
1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-3,5-dimethyl-4-nitropyrazole has a molecular weight of 294.27 g/mol, XLogP of 1.64, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-3,5-dimethyl-4-nitropyrazole is sourced from PubChem (CID 71337454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).