1-methyl-4-nitro-N-(1,2,4-oxadiazol-3-ylmethyl)pyrazol-3-amine

C7H8N6O3 — CID 106403084

IUPAC1-methyl-4-nitro-N-(1,2,4-oxadiazol-3-ylmethyl)pyrazol-3-amine
SMILESCn1cc([N+](=O)[O-])c(NCc2ncon2)n1
InChIInChI=1S/C7H8N6O3/c1-12-3-5(13(14)15)7(10-12)8-2-6-9-4-16-11-6/h3-4H,2H2,1H3,(H,8,10)
InChIKeyLAJHRMYOWIJFEB-UHFFFAOYSA-N
MW224.18 g/mol
LogP0.32
Rot. Bonds4

About 1-methyl-4-nitro-N-(1,2,4-oxadiazol-3-ylmethyl)pyrazol-3-amine

1-methyl-4-nitro-N-(1,2,4-oxadiazol-3-ylmethyl)pyrazol-3-amine (PubChem CID 106403084) has the molecular formula C7H8N6O3 and a molecular weight of 224.18 g/mol. Its IUPAC name is 1-methyl-4-nitro-N-(1,2,4-oxadiazol-3-ylmethyl)pyrazol-3-amine.

Molecular Properties

Compound Name1-methyl-4-nitro-N-(1,2,4-oxadiazol-3-ylmethyl)pyrazol-3-amine
PubChem CID106403084
Molecular FormulaC7H8N6O3
Molecular Weight224.18 g/mol
Exact Mass224.07
IUPAC Name1-methyl-4-nitro-N-(1,2,4-oxadiazol-3-ylmethyl)pyrazol-3-amine
SMILESCn1cc([N+](=O)[O-])c(NCc2ncon2)n1
InChIInChI=1S/C7H8N6O3/c1-12-3-5(13(14)15)7(10-12)8-2-6-9-4-16-11-6/h3-4H,2H2,1H3,(H,8,10)
InChIKeyLAJHRMYOWIJFEB-UHFFFAOYSA-N
XLogP0.32
TPSA111.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.18
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

1-methyl-4-nitro-N-(1,2-oxazol-3-ylmethyl)pyrazol-3-amine
CID 103080032
1-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-4-nitropyrazol-3-amine
CID 103079786
1-methyl-4-nitro-N-(1,3-thiazol-2-ylmethyl)pyrazol-3-amine
CID 103079787
5-nitro-4-N-(1,2,4-oxadiazol-3-ylmethyl)-2-N-propylpyrimidine-2,4-diamine
CID 106411838
1-methyl-N-(2-methylsulfanylethyl)-4-nitropyrazol-3-amine
CID 103079933
N-(1,3-benzodioxol-5-ylmethyl)-1-methyl-4-nitropyrazol-3-amine
CID 103079898
5-[[(1-methyl-4-nitropyrazol-3-yl)amino]methyl]pyridine-2-carboxylic acid
CID 103079391
1-methyl-N-(3-methylbutyl)-4-nitropyrazol-3-amine
CID 103079653
2-[(1-methyl-4-nitropyrazol-3-yl)amino]acetamide
CID 103079637
3-methoxy-4-nitro-N-(1,2,4-oxadiazol-3-ylmethyl)aniline
CID 106403400
N-(2,2-dimethoxyethyl)-1-methyl-4-nitropyrazol-3-amine
CID 107390111
2-N,2-N,2-trimethyl-1-N-(1-methyl-4-nitropyrazol-3-yl)propane-1,2-diamine
CID 103079835

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-nitro-N-(1,2,4-oxadiazol-3-ylmethyl)pyrazol-3-amine?
The IUPAC name of 1-methyl-4-nitro-N-(1,2,4-oxadiazol-3-ylmethyl)pyrazol-3-amine (CID 106403084) is 1-methyl-4-nitro-N-(1,2,4-oxadiazol-3-ylmethyl)pyrazol-3-amine.
What is the SMILES notation for 1-methyl-4-nitro-N-(1,2,4-oxadiazol-3-ylmethyl)pyrazol-3-amine?
The canonical SMILES for 1-methyl-4-nitro-N-(1,2,4-oxadiazol-3-ylmethyl)pyrazol-3-amine is Cn1cc([N+](=O)[O-])c(NCc2ncon2)n1.
What is the InChIKey of 1-methyl-4-nitro-N-(1,2,4-oxadiazol-3-ylmethyl)pyrazol-3-amine?
The InChIKey is LAJHRMYOWIJFEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N6O3/c1-12-3-5(13(14)15)7(10-12)8-2-6-9-4-16-11-6/h3-4H,2H2,1H3,(H,8,10).
What are the key properties of 1-methyl-4-nitro-N-(1,2,4-oxadiazol-3-ylmethyl)pyrazol-3-amine?
1-methyl-4-nitro-N-(1,2,4-oxadiazol-3-ylmethyl)pyrazol-3-amine has a molecular weight of 224.18 g/mol, XLogP of 0.32, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-nitro-N-(1,2,4-oxadiazol-3-ylmethyl)pyrazol-3-amine is sourced from PubChem (CID 106403084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).