3-(5-methyl-1H-pyrazol-4-yl)-N-[(5-nitrofuran-2-yl)methyl]propan-1-amine

C12H16N4O3 — CID 62040035

IUPAC3-(5-methyl-1H-pyrazol-4-yl)-N-[(5-nitrofuran-2-yl)methyl]propan-1-amine
SMILESCc1[nH]ncc1CCCNCc1ccc([N+](=O)[O-])o1
InChIInChI=1S/C12H16N4O3/c1-9-10(7-14-15-9)3-2-6-13-8-11-4-5-12(19-11)16(17)18/h4-5,7,13H,2-3,6,8H2,1H3,(H,14,15)
InChIKeyFRIQAXDCEFZJDJ-UHFFFAOYSA-N
MW264.28 g/mol
LogP1.94
Rot. Bonds7

About 3-(5-methyl-1H-pyrazol-4-yl)-N-[(5-nitrofuran-2-yl)methyl]propan-1-amine

3-(5-methyl-1H-pyrazol-4-yl)-N-[(5-nitrofuran-2-yl)methyl]propan-1-amine (PubChem CID 62040035) has the molecular formula C12H16N4O3 and a molecular weight of 264.28 g/mol. Its IUPAC name is 3-(5-methyl-1H-pyrazol-4-yl)-N-[(5-nitrofuran-2-yl)methyl]propan-1-amine.

Molecular Properties

Compound Name3-(5-methyl-1H-pyrazol-4-yl)-N-[(5-nitrofuran-2-yl)methyl]propan-1-amine
PubChem CID62040035
Molecular FormulaC12H16N4O3
Molecular Weight264.28 g/mol
Exact Mass264.12
IUPAC Name3-(5-methyl-1H-pyrazol-4-yl)-N-[(5-nitrofuran-2-yl)methyl]propan-1-amine
SMILESCc1[nH]ncc1CCCNCc1ccc([N+](=O)[O-])o1
InChIInChI=1S/C12H16N4O3/c1-9-10(7-14-15-9)3-2-6-13-8-11-4-5-12(19-11)16(17)18/h4-5,7,13H,2-3,6,8H2,1H3,(H,14,15)
InChIKeyFRIQAXDCEFZJDJ-UHFFFAOYSA-N
XLogP1.94
TPSA96.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Related Compounds

2-methyl-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-5-nitroaniline
CID 62588851
1-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-4-nitrobenzene-1,3-diamine
CID 106749219
3-ethoxy-N-[(5-nitrofuran-2-yl)methyl]propan-1-amine
CID 43765268
3-(4-methylpiperazin-1-yl)-N-[(5-nitrofuran-2-yl)methyl]propan-1-amine
CID 43768210
4-[[3-(5-methyl-1H-pyrazol-4-yl)propylamino]methyl]benzene-1,2,3-triol
CID 103953159
2-[[3-(5-methyl-1H-pyrazol-4-yl)propylamino]methyl]benzonitrile
CID 103851222
3-(5-methyl-1H-pyrazol-4-yl)-N-[1-(3-nitrophenyl)ethyl]propan-1-amine
CID 62037915
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(5-methyl-1H-pyrazol-4-yl)propan-1-amine
CID 60761958
N-[(2-ethylpyrazol-3-yl)methyl]-3-(5-methyl-1H-pyrazol-4-yl)propan-1-amine
CID 113334821
1-(5-nitrofuran-2-yl)-N-(1H-pyrazol-4-ylmethyl)methanamine
CID 60999790
N-[(2,3-difluorophenyl)methyl]-3-(5-methyl-1H-pyrazol-4-yl)propan-1-amine
CID 63668247
2-methyl-6-[[3-(5-methyl-1H-pyrazol-4-yl)propylamino]methyl]phenol
CID 112554057

Frequently Asked Questions

What is the IUPAC name of 3-(5-methyl-1H-pyrazol-4-yl)-N-[(5-nitrofuran-2-yl)methyl]propan-1-amine?
The IUPAC name of 3-(5-methyl-1H-pyrazol-4-yl)-N-[(5-nitrofuran-2-yl)methyl]propan-1-amine (CID 62040035) is 3-(5-methyl-1H-pyrazol-4-yl)-N-[(5-nitrofuran-2-yl)methyl]propan-1-amine.
What is the SMILES notation for 3-(5-methyl-1H-pyrazol-4-yl)-N-[(5-nitrofuran-2-yl)methyl]propan-1-amine?
The canonical SMILES for 3-(5-methyl-1H-pyrazol-4-yl)-N-[(5-nitrofuran-2-yl)methyl]propan-1-amine is Cc1[nH]ncc1CCCNCc1ccc([N+](=O)[O-])o1.
What is the InChIKey of 3-(5-methyl-1H-pyrazol-4-yl)-N-[(5-nitrofuran-2-yl)methyl]propan-1-amine?
The InChIKey is FRIQAXDCEFZJDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O3/c1-9-10(7-14-15-9)3-2-6-13-8-11-4-5-12(19-11)16(17)18/h4-5,7,13H,2-3,6,8H2,1H3,(H,14,15).
What are the key properties of 3-(5-methyl-1H-pyrazol-4-yl)-N-[(5-nitrofuran-2-yl)methyl]propan-1-amine?
3-(5-methyl-1H-pyrazol-4-yl)-N-[(5-nitrofuran-2-yl)methyl]propan-1-amine has a molecular weight of 264.28 g/mol, XLogP of 1.94, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methyl-1H-pyrazol-4-yl)-N-[(5-nitrofuran-2-yl)methyl]propan-1-amine is sourced from PubChem (CID 62040035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).