3-(methoxymethyl)-1-methyl-4-nitropyrazole-5-carbonitrile

C7H8N4O3 — CID 21250696

IUPAC3-(methoxymethyl)-1-methyl-4-nitropyrazole-5-carbonitrile
SMILESCOCc1nn(C)c(C#N)c1[N+](=O)[O-]
InChIInChI=1S/C7H8N4O3/c1-10-6(3-8)7(11(12)13)5(9-10)4-14-2/h4H2,1-2H3
InChIKeySDUVWJIIHWGOCB-UHFFFAOYSA-N
MW196.17 g/mol
LogP0.35
Rot. Bonds3

About 3-(methoxymethyl)-1-methyl-4-nitropyrazole-5-carbonitrile

3-(methoxymethyl)-1-methyl-4-nitropyrazole-5-carbonitrile (PubChem CID 21250696) has the molecular formula C7H8N4O3 and a molecular weight of 196.17 g/mol. Its IUPAC name is 3-(methoxymethyl)-1-methyl-4-nitropyrazole-5-carbonitrile.

Molecular Properties

Compound Name3-(methoxymethyl)-1-methyl-4-nitropyrazole-5-carbonitrile
PubChem CID21250696
Molecular FormulaC7H8N4O3
Molecular Weight196.17 g/mol
Exact Mass196.06
IUPAC Name3-(methoxymethyl)-1-methyl-4-nitropyrazole-5-carbonitrile
SMILESCOCc1nn(C)c(C#N)c1[N+](=O)[O-]
InChIInChI=1S/C7H8N4O3/c1-10-6(3-8)7(11(12)13)5(9-10)4-14-2/h4H2,1-2H3
InChIKeySDUVWJIIHWGOCB-UHFFFAOYSA-N
XLogP0.35
TPSA93.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.17
LogP ≤ 50.35
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-(methoxymethyl)-1-methyl-4-nitropyrazole-5-carbonitrile?
The IUPAC name of 3-(methoxymethyl)-1-methyl-4-nitropyrazole-5-carbonitrile (CID 21250696) is 3-(methoxymethyl)-1-methyl-4-nitropyrazole-5-carbonitrile.
What is the SMILES notation for 3-(methoxymethyl)-1-methyl-4-nitropyrazole-5-carbonitrile?
The canonical SMILES for 3-(methoxymethyl)-1-methyl-4-nitropyrazole-5-carbonitrile is COCc1nn(C)c(C#N)c1[N+](=O)[O-].
What is the InChIKey of 3-(methoxymethyl)-1-methyl-4-nitropyrazole-5-carbonitrile?
The InChIKey is SDUVWJIIHWGOCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N4O3/c1-10-6(3-8)7(11(12)13)5(9-10)4-14-2/h4H2,1-2H3.
What are the key properties of 3-(methoxymethyl)-1-methyl-4-nitropyrazole-5-carbonitrile?
3-(methoxymethyl)-1-methyl-4-nitropyrazole-5-carbonitrile has a molecular weight of 196.17 g/mol, XLogP of 0.35, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methoxymethyl)-1-methyl-4-nitropyrazole-5-carbonitrile is sourced from PubChem (CID 21250696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).