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

C10H13N5O2 — CID 118171358

IUPAC3,5-dimethyl-1-[(1-methylpyrazol-3-yl)methyl]-4-nitropyrazole
SMILESCc1nn(Cc2ccn(C)n2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C10H13N5O2/c1-7-10(15(16)17)8(2)14(11-7)6-9-4-5-13(3)12-9/h4-5H,6H2,1-3H3
InChIKeyWSDRNSSCFKZPGF-UHFFFAOYSA-N
MW235.25 g/mol
LogP1.19
Rot. Bonds3

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

3,5-dimethyl-1-[(1-methylpyrazol-3-yl)methyl]-4-nitropyrazole (PubChem CID 118171358) has the molecular formula C10H13N5O2 and a molecular weight of 235.25 g/mol. Its IUPAC name is 3,5-dimethyl-1-[(1-methylpyrazol-3-yl)methyl]-4-nitropyrazole.

Molecular Properties

Compound Name3,5-dimethyl-1-[(1-methylpyrazol-3-yl)methyl]-4-nitropyrazole
PubChem CID118171358
Molecular FormulaC10H13N5O2
Molecular Weight235.25 g/mol
Exact Mass235.11
IUPAC Name3,5-dimethyl-1-[(1-methylpyrazol-3-yl)methyl]-4-nitropyrazole
SMILESCc1nn(Cc2ccn(C)n2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C10H13N5O2/c1-7-10(15(16)17)8(2)14(11-7)6-9-4-5-13(3)12-9/h4-5H,6H2,1-3H3
InChIKeyWSDRNSSCFKZPGF-UHFFFAOYSA-N
XLogP1.19
TPSA78.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.25
LogP ≤ 51.19
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 3,5-dimethyl-1-[(1-methylpyrazol-3-yl)methyl]-4-nitropyrazole?
The IUPAC name of 3,5-dimethyl-1-[(1-methylpyrazol-3-yl)methyl]-4-nitropyrazole (CID 118171358) is 3,5-dimethyl-1-[(1-methylpyrazol-3-yl)methyl]-4-nitropyrazole.
What is the SMILES notation for 3,5-dimethyl-1-[(1-methylpyrazol-3-yl)methyl]-4-nitropyrazole?
The canonical SMILES for 3,5-dimethyl-1-[(1-methylpyrazol-3-yl)methyl]-4-nitropyrazole is Cc1nn(Cc2ccn(C)n2)c(C)c1[N+](=O)[O-].
What is the InChIKey of 3,5-dimethyl-1-[(1-methylpyrazol-3-yl)methyl]-4-nitropyrazole?
The InChIKey is WSDRNSSCFKZPGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N5O2/c1-7-10(15(16)17)8(2)14(11-7)6-9-4-5-13(3)12-9/h4-5H,6H2,1-3H3.
What are the key properties of 3,5-dimethyl-1-[(1-methylpyrazol-3-yl)methyl]-4-nitropyrazole?
3,5-dimethyl-1-[(1-methylpyrazol-3-yl)methyl]-4-nitropyrazole has a molecular weight of 235.25 g/mol, XLogP of 1.19, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-1-[(1-methylpyrazol-3-yl)methyl]-4-nitropyrazole is sourced from PubChem (CID 118171358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).