N-(1,3-benzodioxol-5-ylmethyl)-1-methyl-4-nitropyrazol-3-amine

C12H12N4O4 — CID 103079898

IUPACN-(1,3-benzodioxol-5-ylmethyl)-1-methyl-4-nitropyrazol-3-amine
SMILESCn1cc([N+](=O)[O-])c(NCc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C12H12N4O4/c1-15-6-9(16(17)18)12(14-15)13-5-8-2-3-10-11(4-8)20-7-19-10/h2-4,6H,5,7H2,1H3,(H,13,14)
InChIKeyRAOOAEJZZNXARZ-UHFFFAOYSA-N
MW276.25 g/mol
LogP1.67
Rot. Bonds4

About N-(1,3-benzodioxol-5-ylmethyl)-1-methyl-4-nitropyrazol-3-amine

N-(1,3-benzodioxol-5-ylmethyl)-1-methyl-4-nitropyrazol-3-amine (PubChem CID 103079898) has the molecular formula C12H12N4O4 and a molecular weight of 276.25 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-1-methyl-4-nitropyrazol-3-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-1-methyl-4-nitropyrazol-3-amine
PubChem CID103079898
Molecular FormulaC12H12N4O4
Molecular Weight276.25 g/mol
Exact Mass276.09
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-1-methyl-4-nitropyrazol-3-amine
SMILESCn1cc([N+](=O)[O-])c(NCc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C12H12N4O4/c1-15-6-9(16(17)18)12(14-15)13-5-8-2-3-10-11(4-8)20-7-19-10/h2-4,6H,5,7H2,1H3,(H,13,14)
InChIKeyRAOOAEJZZNXARZ-UHFFFAOYSA-N
XLogP1.67
TPSA91.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.25
LogP ≤ 51.67
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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Related Compounds

N-(1,3-benzodioxol-4-ylmethyl)-1-methyl-4-nitropyrazol-3-amine
CID 103079778
1-methyl-4-nitro-N-(1,2-oxazol-3-ylmethyl)pyrazol-3-amine
CID 103080032
N-(1,3-benzodioxol-5-ylmethyl)-3-chloro-4-nitroaniline
CID 82863925
N-(1,3-benzodioxol-5-ylmethyl)-3-nitropyridin-1-ium-2-amine
CID 9196194
5-[[(1-methyl-4-nitropyrazol-3-yl)amino]methyl]pyridine-2-carboxylic acid
CID 103079391
N-[(2,5-difluorophenyl)methyl]-1-methyl-4-nitropyrazol-3-amine
CID 103079923
6-N-(1,3-benzodioxol-5-ylmethyl)-4-N,4-N-bis(2-methylpropyl)-5-nitropyrimidine-4,6-diamine
CID 23481038
1-methyl-4-nitro-N-(1,2,4-oxadiazol-3-ylmethyl)pyrazol-3-amine
CID 106403084
6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-butan-2-yl-5-nitropyrimidine-4,6-diamine
CID 23481183
6-(azepan-1-yl)-N-(1,3-benzodioxol-5-ylmethyl)-5-nitropyrimidin-4-amine
CID 23481020
3-(1,3-benzodioxol-5-ylmethylamino)-4-methyl-5-nitrobenzonitrile
CID 47044501
N-(1,3-benzodioxol-5-ylmethyl)-2-nitrobenzenesulfonamide
CID 591042

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-methyl-4-nitropyrazol-3-amine?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-methyl-4-nitropyrazol-3-amine (CID 103079898) is N-(1,3-benzodioxol-5-ylmethyl)-1-methyl-4-nitropyrazol-3-amine.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-1-methyl-4-nitropyrazol-3-amine?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-1-methyl-4-nitropyrazol-3-amine is Cn1cc([N+](=O)[O-])c(NCc2ccc3c(c2)OCO3)n1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-1-methyl-4-nitropyrazol-3-amine?
The InChIKey is RAOOAEJZZNXARZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O4/c1-15-6-9(16(17)18)12(14-15)13-5-8-2-3-10-11(4-8)20-7-19-10/h2-4,6H,5,7H2,1H3,(H,13,14).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-1-methyl-4-nitropyrazol-3-amine?
N-(1,3-benzodioxol-5-ylmethyl)-1-methyl-4-nitropyrazol-3-amine has a molecular weight of 276.25 g/mol, XLogP of 1.67, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-1-methyl-4-nitropyrazol-3-amine is sourced from PubChem (CID 103079898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).