[3-[(1-methylpyrazol-4-yl)methoxy]-4-nitrophenyl]methanamine

C12H14N4O3 — CID 62114627

IUPAC[3-[(1-methylpyrazol-4-yl)methoxy]-4-nitrophenyl]methanamine
SMILESCn1cc(COc2cc(CN)ccc2[N+](=O)[O-])cn1
InChIInChI=1S/C12H14N4O3/c1-15-7-10(6-14-15)8-19-12-4-9(5-13)2-3-11(12)16(17)18/h2-4,6-7H,5,8,13H2,1H3
InChIKeyKPOIALUZPSCZOI-UHFFFAOYSA-N
MW262.27 g/mol
LogP1.37
Rot. Bonds5

About [3-[(1-methylpyrazol-4-yl)methoxy]-4-nitrophenyl]methanamine

[3-[(1-methylpyrazol-4-yl)methoxy]-4-nitrophenyl]methanamine (PubChem CID 62114627) has the molecular formula C12H14N4O3 and a molecular weight of 262.27 g/mol. Its IUPAC name is [3-[(1-methylpyrazol-4-yl)methoxy]-4-nitrophenyl]methanamine.

Molecular Properties

Compound Name[3-[(1-methylpyrazol-4-yl)methoxy]-4-nitrophenyl]methanamine
PubChem CID62114627
Molecular FormulaC12H14N4O3
Molecular Weight262.27 g/mol
Exact Mass262.11
IUPAC Name[3-[(1-methylpyrazol-4-yl)methoxy]-4-nitrophenyl]methanamine
SMILESCn1cc(COc2cc(CN)ccc2[N+](=O)[O-])cn1
InChIInChI=1S/C12H14N4O3/c1-15-7-10(6-14-15)8-19-12-4-9(5-13)2-3-11(12)16(17)18/h2-4,6-7H,5,8,13H2,1H3
InChIKeyKPOIALUZPSCZOI-UHFFFAOYSA-N
XLogP1.37
TPSA96.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 51.37
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

[3-[2-(1-methylpyrazol-4-yl)ethoxy]-4-nitrophenyl]methanamine
CID 102999722
3-[(1-methylpyrazol-4-yl)methoxy]-4-nitrobenzoic acid
CID 60693084
4-[2-[5-(chloromethyl)-2-nitrophenoxy]ethyl]-1-methylpyrazole
CID 103003780
N-methyl-1-[4-[(1-methylpyrazol-4-yl)methoxy]-3-nitrophenyl]methanamine
CID 60881810
[3-[(2-methyltetrazol-5-yl)methoxy]-4-nitrophenyl]methanamine
CID 107041337
4-[(1-methylpyrazol-4-yl)methoxy]-3-nitrobenzoic acid
CID 43244184
[3-[(3-methoxyphenyl)methoxy]-4-nitrophenyl]methanamine
CID 62116037
4-[(2-chloro-5-nitrophenoxy)methyl]-1-methylpyrazole
CID 79483172
[3-(2-methoxyethoxy)-4-nitrophenyl]methanamine
CID 62115319
[3-[(3-methyl-1,2-oxazol-5-yl)methoxy]-4-nitrophenyl]methanamine
CID 62114456
[3-(3-methoxypropoxy)-4-nitrophenyl]methanamine
CID 62116550
1-[2-[(1-methylpyrazol-4-yl)methoxy]-5-nitrophenyl]ethanone
CID 115774339

Frequently Asked Questions

What is the IUPAC name of [3-[(1-methylpyrazol-4-yl)methoxy]-4-nitrophenyl]methanamine?
The IUPAC name of [3-[(1-methylpyrazol-4-yl)methoxy]-4-nitrophenyl]methanamine (CID 62114627) is [3-[(1-methylpyrazol-4-yl)methoxy]-4-nitrophenyl]methanamine.
What is the SMILES notation for [3-[(1-methylpyrazol-4-yl)methoxy]-4-nitrophenyl]methanamine?
The canonical SMILES for [3-[(1-methylpyrazol-4-yl)methoxy]-4-nitrophenyl]methanamine is Cn1cc(COc2cc(CN)ccc2[N+](=O)[O-])cn1.
What is the InChIKey of [3-[(1-methylpyrazol-4-yl)methoxy]-4-nitrophenyl]methanamine?
The InChIKey is KPOIALUZPSCZOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3/c1-15-7-10(6-14-15)8-19-12-4-9(5-13)2-3-11(12)16(17)18/h2-4,6-7H,5,8,13H2,1H3.
What are the key properties of [3-[(1-methylpyrazol-4-yl)methoxy]-4-nitrophenyl]methanamine?
[3-[(1-methylpyrazol-4-yl)methoxy]-4-nitrophenyl]methanamine has a molecular weight of 262.27 g/mol, XLogP of 1.37, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(1-methylpyrazol-4-yl)methoxy]-4-nitrophenyl]methanamine is sourced from PubChem (CID 62114627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).