N-[(1-methylpyrazol-4-yl)methyl]-1-(5-nitrofuran-2-yl)methanamine

C10H12N4O3 — CID 61350028

IUPACN-[(1-methylpyrazol-4-yl)methyl]-1-(5-nitrofuran-2-yl)methanamine
SMILESCn1cc(CNCc2ccc([N+](=O)[O-])o2)cn1
InChIInChI=1S/C10H12N4O3/c1-13-7-8(5-12-13)4-11-6-9-2-3-10(17-9)14(15)16/h2-3,5,7,11H,4,6H2,1H3
InChIKeyUTLLFEUCFUGLBV-UHFFFAOYSA-N
MW236.23 g/mol
LogP1.21
Rot. Bonds5

About N-[(1-methylpyrazol-4-yl)methyl]-1-(5-nitrofuran-2-yl)methanamine

N-[(1-methylpyrazol-4-yl)methyl]-1-(5-nitrofuran-2-yl)methanamine (PubChem CID 61350028) has the molecular formula C10H12N4O3 and a molecular weight of 236.23 g/mol. Its IUPAC name is N-[(1-methylpyrazol-4-yl)methyl]-1-(5-nitrofuran-2-yl)methanamine.

Molecular Properties

Compound NameN-[(1-methylpyrazol-4-yl)methyl]-1-(5-nitrofuran-2-yl)methanamine
PubChem CID61350028
Molecular FormulaC10H12N4O3
Molecular Weight236.23 g/mol
Exact Mass236.09
IUPAC NameN-[(1-methylpyrazol-4-yl)methyl]-1-(5-nitrofuran-2-yl)methanamine
SMILESCn1cc(CNCc2ccc([N+](=O)[O-])o2)cn1
InChIInChI=1S/C10H12N4O3/c1-13-7-8(5-12-13)4-11-6-9-2-3-10(17-9)14(15)16/h2-3,5,7,11H,4,6H2,1H3
InChIKeyUTLLFEUCFUGLBV-UHFFFAOYSA-N
XLogP1.21
TPSA86.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.23
LogP ≤ 51.21
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

1-(5-nitrofuran-2-yl)-N-(1H-pyrazol-4-ylmethyl)methanamine
CID 60999790
1-[5-(4-fluorophenyl)furan-2-yl]-N-[(1-methylpyrazol-4-yl)methyl]methanamine
CID 61034800
1-(1-methylpyrazol-4-yl)-N-[(4-nitrophenoxy)methyl]methanamine
CID 23386884
1-(5-nitrofuran-2-yl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanamine
CID 78943449
N-methyl-1-(5-nitrofuran-2-yl)methanamine
CID 43754874
N-[(1-methylpyrazol-4-yl)methyl]-1-phenylmethanamine;hydrochloride
CID 126966764
3-(4-methylpiperazin-1-yl)-N-[(5-nitrofuran-2-yl)methyl]propan-1-amine
CID 43768210
4-[[(1-methylpyrazol-4-yl)methylamino]methyl]benzenesulfonamide
CID 28600347
N-[(1-methylpyrazol-4-yl)methyl]-4-nitro-1,3-benzoxazol-2-amine
CID 79884192
2,6-dichloro-N-[(1-methylpyrazol-4-yl)methyl]-4-nitroaniline
CID 103952611
3-methyl-N-[(5-nitrofuran-2-yl)methyl]-2-propan-2-ylbutan-1-amine
CID 102904590
2-chloro-N-[(1-methylpyrazol-4-yl)methyl]-5-nitroaniline
CID 43718791

Frequently Asked Questions

What is the IUPAC name of N-[(1-methylpyrazol-4-yl)methyl]-1-(5-nitrofuran-2-yl)methanamine?
The IUPAC name of N-[(1-methylpyrazol-4-yl)methyl]-1-(5-nitrofuran-2-yl)methanamine (CID 61350028) is N-[(1-methylpyrazol-4-yl)methyl]-1-(5-nitrofuran-2-yl)methanamine.
What is the SMILES notation for N-[(1-methylpyrazol-4-yl)methyl]-1-(5-nitrofuran-2-yl)methanamine?
The canonical SMILES for N-[(1-methylpyrazol-4-yl)methyl]-1-(5-nitrofuran-2-yl)methanamine is Cn1cc(CNCc2ccc([N+](=O)[O-])o2)cn1.
What is the InChIKey of N-[(1-methylpyrazol-4-yl)methyl]-1-(5-nitrofuran-2-yl)methanamine?
The InChIKey is UTLLFEUCFUGLBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O3/c1-13-7-8(5-12-13)4-11-6-9-2-3-10(17-9)14(15)16/h2-3,5,7,11H,4,6H2,1H3.
What are the key properties of N-[(1-methylpyrazol-4-yl)methyl]-1-(5-nitrofuran-2-yl)methanamine?
N-[(1-methylpyrazol-4-yl)methyl]-1-(5-nitrofuran-2-yl)methanamine has a molecular weight of 236.23 g/mol, XLogP of 1.21, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-methylpyrazol-4-yl)methyl]-1-(5-nitrofuran-2-yl)methanamine is sourced from PubChem (CID 61350028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).