N-[(4-amino-3,5-dinitropyrazol-1-yl)methyl]-N-methylnitramide

C5H7N7O6 — CID 139177428

IUPACN-[(4-amino-3,5-dinitropyrazol-1-yl)methyl]-N-methylnitramide
SMILESCN(Cn1nc([N+](=O)[O-])c(N)c1[N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C5H7N7O6/c1-8(12(17)18)2-9-5(11(15)16)3(6)4(7-9)10(13)14/h2,6H2,1H3
InChIKeySCRMJEOTHMLZCA-UHFFFAOYSA-N
MW261.15 g/mol
LogP-0.64
Rot. Bonds5

About N-[(4-amino-3,5-dinitropyrazol-1-yl)methyl]-N-methylnitramide

N-[(4-amino-3,5-dinitropyrazol-1-yl)methyl]-N-methylnitramide (PubChem CID 139177428) has the molecular formula C5H7N7O6 and a molecular weight of 261.15 g/mol. Its IUPAC name is N-[(4-amino-3,5-dinitropyrazol-1-yl)methyl]-N-methylnitramide.

Molecular Properties

Compound NameN-[(4-amino-3,5-dinitropyrazol-1-yl)methyl]-N-methylnitramide
PubChem CID139177428
Molecular FormulaC5H7N7O6
Molecular Weight261.15 g/mol
Exact Mass261.05
IUPAC NameN-[(4-amino-3,5-dinitropyrazol-1-yl)methyl]-N-methylnitramide
SMILESCN(Cn1nc([N+](=O)[O-])c(N)c1[N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C5H7N7O6/c1-8(12(17)18)2-9-5(11(15)16)3(6)4(7-9)10(13)14/h2,6H2,1H3
InChIKeySCRMJEOTHMLZCA-UHFFFAOYSA-N
XLogP-0.64
TPSA176.50 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.15
LogP ≤ 5-0.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', '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 N-[(4-amino-3,5-dinitropyrazol-1-yl)methyl]-N-methylnitramide?
The IUPAC name of N-[(4-amino-3,5-dinitropyrazol-1-yl)methyl]-N-methylnitramide (CID 139177428) is N-[(4-amino-3,5-dinitropyrazol-1-yl)methyl]-N-methylnitramide.
What is the SMILES notation for N-[(4-amino-3,5-dinitropyrazol-1-yl)methyl]-N-methylnitramide?
The canonical SMILES for N-[(4-amino-3,5-dinitropyrazol-1-yl)methyl]-N-methylnitramide is CN(Cn1nc([N+](=O)[O-])c(N)c1[N+](=O)[O-])[N+](=O)[O-].
What is the InChIKey of N-[(4-amino-3,5-dinitropyrazol-1-yl)methyl]-N-methylnitramide?
The InChIKey is SCRMJEOTHMLZCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7N7O6/c1-8(12(17)18)2-9-5(11(15)16)3(6)4(7-9)10(13)14/h2,6H2,1H3.
What are the key properties of N-[(4-amino-3,5-dinitropyrazol-1-yl)methyl]-N-methylnitramide?
N-[(4-amino-3,5-dinitropyrazol-1-yl)methyl]-N-methylnitramide has a molecular weight of 261.15 g/mol, XLogP of -0.64, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-amino-3,5-dinitropyrazol-1-yl)methyl]-N-methylnitramide is sourced from PubChem (CID 139177428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).