N-[2-[(1-methyl-4-nitropyrazol-3-yl)amino]ethyl]acetamide

C8H13N5O3 — CID 103079703

IUPACN-[2-[(1-methyl-4-nitropyrazol-3-yl)amino]ethyl]acetamide
SMILESCC(=O)NCCNc1nn(C)cc1[N+](=O)[O-]
InChIInChI=1S/C8H13N5O3/c1-6(14)9-3-4-10-8-7(13(15)16)5-12(2)11-8/h5H,3-4H2,1-2H3,(H,9,14)(H,10,11)
InChIKeyMAIYFDWKJWNOAE-UHFFFAOYSA-N
MW227.22 g/mol
LogP-0.12
Rot. Bonds5

About N-[2-[(1-methyl-4-nitropyrazol-3-yl)amino]ethyl]acetamide

N-[2-[(1-methyl-4-nitropyrazol-3-yl)amino]ethyl]acetamide (PubChem CID 103079703) has the molecular formula C8H13N5O3 and a molecular weight of 227.22 g/mol. Its IUPAC name is N-[2-[(1-methyl-4-nitropyrazol-3-yl)amino]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[(1-methyl-4-nitropyrazol-3-yl)amino]ethyl]acetamide
PubChem CID103079703
Molecular FormulaC8H13N5O3
Molecular Weight227.22 g/mol
Exact Mass227.10
IUPAC NameN-[2-[(1-methyl-4-nitropyrazol-3-yl)amino]ethyl]acetamide
SMILESCC(=O)NCCNc1nn(C)cc1[N+](=O)[O-]
InChIInChI=1S/C8H13N5O3/c1-6(14)9-3-4-10-8-7(13(15)16)5-12(2)11-8/h5H,3-4H2,1-2H3,(H,9,14)(H,10,11)
InChIKeyMAIYFDWKJWNOAE-UHFFFAOYSA-N
XLogP-0.12
TPSA102.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 5-0.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[2-[(1-methyl-4-nitropyrazol-3-yl)amino]ethyl]acetamide?
The IUPAC name of N-[2-[(1-methyl-4-nitropyrazol-3-yl)amino]ethyl]acetamide (CID 103079703) is N-[2-[(1-methyl-4-nitropyrazol-3-yl)amino]ethyl]acetamide.
What is the SMILES notation for N-[2-[(1-methyl-4-nitropyrazol-3-yl)amino]ethyl]acetamide?
The canonical SMILES for N-[2-[(1-methyl-4-nitropyrazol-3-yl)amino]ethyl]acetamide is CC(=O)NCCNc1nn(C)cc1[N+](=O)[O-].
What is the InChIKey of N-[2-[(1-methyl-4-nitropyrazol-3-yl)amino]ethyl]acetamide?
The InChIKey is MAIYFDWKJWNOAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N5O3/c1-6(14)9-3-4-10-8-7(13(15)16)5-12(2)11-8/h5H,3-4H2,1-2H3,(H,9,14)(H,10,11).
What are the key properties of N-[2-[(1-methyl-4-nitropyrazol-3-yl)amino]ethyl]acetamide?
N-[2-[(1-methyl-4-nitropyrazol-3-yl)amino]ethyl]acetamide has a molecular weight of 227.22 g/mol, XLogP of -0.12, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(1-methyl-4-nitropyrazol-3-yl)amino]ethyl]acetamide is sourced from PubChem (CID 103079703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).