1-(1-methylpyrazol-4-yl)-N-[(4-nitrophenoxy)methyl]methanamine

C12H14N4O3 — CID 23386884

IUPAC1-(1-methylpyrazol-4-yl)-N-[(4-nitrophenoxy)methyl]methanamine
SMILESCn1cc(CNCOc2ccc([N+](=O)[O-])cc2)cn1
InChIInChI=1S/C12H14N4O3/c1-15-8-10(7-14-15)6-13-9-19-12-4-2-11(3-5-12)16(17)18/h2-5,7-8,13H,6,9H2,1H3
InChIKeyMKMHUOMGDJKNHO-UHFFFAOYSA-N
MW262.27 g/mol
LogP1.45
Rot. Bonds6

About 1-(1-methylpyrazol-4-yl)-N-[(4-nitrophenoxy)methyl]methanamine

1-(1-methylpyrazol-4-yl)-N-[(4-nitrophenoxy)methyl]methanamine (PubChem CID 23386884) has the molecular formula C12H14N4O3 and a molecular weight of 262.27 g/mol. Its IUPAC name is 1-(1-methylpyrazol-4-yl)-N-[(4-nitrophenoxy)methyl]methanamine.

Molecular Properties

Compound Name1-(1-methylpyrazol-4-yl)-N-[(4-nitrophenoxy)methyl]methanamine
PubChem CID23386884
Molecular FormulaC12H14N4O3
Molecular Weight262.27 g/mol
Exact Mass262.11
IUPAC Name1-(1-methylpyrazol-4-yl)-N-[(4-nitrophenoxy)methyl]methanamine
SMILESCn1cc(CNCOc2ccc([N+](=O)[O-])cc2)cn1
InChIInChI=1S/C12H14N4O3/c1-15-8-10(7-14-15)6-13-9-19-12-4-2-11(3-5-12)16(17)18/h2-5,7-8,13H,6,9H2,1H3
InChIKeyMKMHUOMGDJKNHO-UHFFFAOYSA-N
XLogP1.45
TPSA82.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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

N-[(1-methylpyrazol-4-yl)methyl]-1-(5-nitrofuran-2-yl)methanamine
CID 61350028
2-chloro-N-[(1-methylpyrazol-4-yl)methyl]-5-nitroaniline
CID 43718791
2-fluoro-N-[(1-methylpyrazol-4-yl)methyl]-4-nitroaniline
CID 47364369
4-ethoxy-N-[(1-methylpyrazol-4-yl)methyl]-2-nitroaniline
CID 60781055
N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-4-nitroaniline
CID 31921129
N-methyl-1-(4-nitrophenoxy)methanamine
CID 58708535
2,6-dichloro-N-[(1-methylpyrazol-4-yl)methyl]-4-nitroaniline
CID 103952611
2-(4-bromophenoxy)-N-[(1-methylpyrazol-4-yl)methyl]ethanamine
CID 54971643
2-(1-methylpyrazol-4-yl)-1-[(4-nitrophenyl)methylamino]propan-2-ol
CID 111457743
4-[(2-chloro-5-nitrophenoxy)methyl]-1-methylpyrazole
CID 79483172
N-[(2-bromo-4-nitrophenyl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine
CID 80688833
N-[2-(1-methylpyrazol-4-yl)ethyl]-2,4-dinitroaniline
CID 112729353

Frequently Asked Questions

What is the IUPAC name of 1-(1-methylpyrazol-4-yl)-N-[(4-nitrophenoxy)methyl]methanamine?
The IUPAC name of 1-(1-methylpyrazol-4-yl)-N-[(4-nitrophenoxy)methyl]methanamine (CID 23386884) is 1-(1-methylpyrazol-4-yl)-N-[(4-nitrophenoxy)methyl]methanamine.
What is the SMILES notation for 1-(1-methylpyrazol-4-yl)-N-[(4-nitrophenoxy)methyl]methanamine?
The canonical SMILES for 1-(1-methylpyrazol-4-yl)-N-[(4-nitrophenoxy)methyl]methanamine is Cn1cc(CNCOc2ccc([N+](=O)[O-])cc2)cn1.
What is the InChIKey of 1-(1-methylpyrazol-4-yl)-N-[(4-nitrophenoxy)methyl]methanamine?
The InChIKey is MKMHUOMGDJKNHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3/c1-15-8-10(7-14-15)6-13-9-19-12-4-2-11(3-5-12)16(17)18/h2-5,7-8,13H,6,9H2,1H3.
What are the key properties of 1-(1-methylpyrazol-4-yl)-N-[(4-nitrophenoxy)methyl]methanamine?
1-(1-methylpyrazol-4-yl)-N-[(4-nitrophenoxy)methyl]methanamine has a molecular weight of 262.27 g/mol, XLogP of 1.45, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylpyrazol-4-yl)-N-[(4-nitrophenoxy)methyl]methanamine is sourced from PubChem (CID 23386884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).