1-(5-nitrofuran-2-yl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanamine

C12H16N4O3 — CID 78943449

IUPAC1-(5-nitrofuran-2-yl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanamine
SMILESCc1nn(C)c(C)c1CNCc1ccc([N+](=O)[O-])o1
InChIInChI=1S/C12H16N4O3/c1-8-11(9(2)15(3)14-8)7-13-6-10-4-5-12(19-10)16(17)18/h4-5,13H,6-7H2,1-3H3
InChIKeyVZANSNMDOGZRAQ-UHFFFAOYSA-N
MW264.28 g/mol
LogP1.83
Rot. Bonds5

About 1-(5-nitrofuran-2-yl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanamine

1-(5-nitrofuran-2-yl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanamine (PubChem CID 78943449) has the molecular formula C12H16N4O3 and a molecular weight of 264.28 g/mol. Its IUPAC name is 1-(5-nitrofuran-2-yl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanamine.

Molecular Properties

Compound Name1-(5-nitrofuran-2-yl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanamine
PubChem CID78943449
Molecular FormulaC12H16N4O3
Molecular Weight264.28 g/mol
Exact Mass264.12
IUPAC Name1-(5-nitrofuran-2-yl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanamine
SMILESCc1nn(C)c(C)c1CNCc1ccc([N+](=O)[O-])o1
InChIInChI=1S/C12H16N4O3/c1-8-11(9(2)15(3)14-8)7-13-6-10-4-5-12(19-10)16(17)18/h4-5,13H,6-7H2,1-3H3
InChIKeyVZANSNMDOGZRAQ-UHFFFAOYSA-N
XLogP1.83
TPSA86.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

methyl 5-[[(1,3,5-trimethylpyrazol-4-yl)methylamino]methyl]furan-2-carboxylate
CID 78990553
N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-1-(5-nitrofuran-2-yl)methanamine
CID 103275263
N-[(1-methylpyrazol-4-yl)methyl]-1-(5-nitrofuran-2-yl)methanamine
CID 61350028
3-nitro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline
CID 43717912
5-nitro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyridin-2-amine
CID 78990691
N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-1-(1,3,5-trimethylpyrazol-4-yl)methanamine
CID 113246429
2-nitro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline
CID 43718106
N-methyl-1-(5-nitrofuran-2-yl)methanamine
CID 43754874
1-pyridin-4-yl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanamine
CID 28670467
5-methyl-4-[[(1,3,5-trimethylpyrazol-4-yl)methylamino]methyl]furan-2-carboxylic acid
CID 103255390
4-methyl-3-nitro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyridin-2-amine
CID 78966269
3-methyl-N-[(5-nitrofuran-2-yl)methyl]-2-propan-2-ylbutan-1-amine
CID 102904590

Frequently Asked Questions

What is the IUPAC name of 1-(5-nitrofuran-2-yl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanamine?
The IUPAC name of 1-(5-nitrofuran-2-yl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanamine (CID 78943449) is 1-(5-nitrofuran-2-yl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanamine.
What is the SMILES notation for 1-(5-nitrofuran-2-yl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanamine?
The canonical SMILES for 1-(5-nitrofuran-2-yl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanamine is Cc1nn(C)c(C)c1CNCc1ccc([N+](=O)[O-])o1.
What is the InChIKey of 1-(5-nitrofuran-2-yl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanamine?
The InChIKey is VZANSNMDOGZRAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O3/c1-8-11(9(2)15(3)14-8)7-13-6-10-4-5-12(19-10)16(17)18/h4-5,13H,6-7H2,1-3H3.
What are the key properties of 1-(5-nitrofuran-2-yl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanamine?
1-(5-nitrofuran-2-yl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanamine has a molecular weight of 264.28 g/mol, XLogP of 1.83, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-nitrofuran-2-yl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanamine is sourced from PubChem (CID 78943449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).