N-benzyl-1-methyl-3,5-dinitropyrazol-4-amine

C11H11N5O4 — CID 15391301

IUPACN-benzyl-1-methyl-3,5-dinitropyrazol-4-amine
SMILESCn1nc([N+](=O)[O-])c(NCc2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C11H11N5O4/c1-14-11(16(19)20)9(10(13-14)15(17)18)12-7-8-5-3-2-4-6-8/h2-6,12H,7H2,1H3
InChIKeyDNZVFMAZLYWXHN-UHFFFAOYSA-N
MW277.24 g/mol
LogP1.85
Rot. Bonds5

About N-benzyl-1-methyl-3,5-dinitropyrazol-4-amine

N-benzyl-1-methyl-3,5-dinitropyrazol-4-amine (PubChem CID 15391301) has the molecular formula C11H11N5O4 and a molecular weight of 277.24 g/mol. Its IUPAC name is N-benzyl-1-methyl-3,5-dinitropyrazol-4-amine.

Molecular Properties

Compound NameN-benzyl-1-methyl-3,5-dinitropyrazol-4-amine
PubChem CID15391301
Molecular FormulaC11H11N5O4
Molecular Weight277.24 g/mol
Exact Mass277.08
IUPAC NameN-benzyl-1-methyl-3,5-dinitropyrazol-4-amine
SMILESCn1nc([N+](=O)[O-])c(NCc2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C11H11N5O4/c1-14-11(16(19)20)9(10(13-14)15(17)18)12-7-8-5-3-2-4-6-8/h2-6,12H,7H2,1H3
InChIKeyDNZVFMAZLYWXHN-UHFFFAOYSA-N
XLogP1.85
TPSA116.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.24
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 N-benzyl-1-methyl-3,5-dinitropyrazol-4-amine?
The IUPAC name of N-benzyl-1-methyl-3,5-dinitropyrazol-4-amine (CID 15391301) is N-benzyl-1-methyl-3,5-dinitropyrazol-4-amine.
What is the SMILES notation for N-benzyl-1-methyl-3,5-dinitropyrazol-4-amine?
The canonical SMILES for N-benzyl-1-methyl-3,5-dinitropyrazol-4-amine is Cn1nc([N+](=O)[O-])c(NCc2ccccc2)c1[N+](=O)[O-].
What is the InChIKey of N-benzyl-1-methyl-3,5-dinitropyrazol-4-amine?
The InChIKey is DNZVFMAZLYWXHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N5O4/c1-14-11(16(19)20)9(10(13-14)15(17)18)12-7-8-5-3-2-4-6-8/h2-6,12H,7H2,1H3.
What are the key properties of N-benzyl-1-methyl-3,5-dinitropyrazol-4-amine?
N-benzyl-1-methyl-3,5-dinitropyrazol-4-amine has a molecular weight of 277.24 g/mol, XLogP of 1.85, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-methyl-3,5-dinitropyrazol-4-amine is sourced from PubChem (CID 15391301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).