[3-[2-(1-methylpyrazol-4-yl)ethoxy]-4-nitrophenyl]methanamine

C13H16N4O3 — CID 102999722

IUPAC[3-[2-(1-methylpyrazol-4-yl)ethoxy]-4-nitrophenyl]methanamine
SMILESCn1cc(CCOc2cc(CN)ccc2[N+](=O)[O-])cn1
InChIInChI=1S/C13H16N4O3/c1-16-9-11(8-15-16)4-5-20-13-6-10(7-14)2-3-12(13)17(18)19/h2-3,6,8-9H,4-5,7,14H2,1H3
InChIKeyWSHUQQQSTYAQGB-UHFFFAOYSA-N
MW276.30 g/mol
LogP1.41
Rot. Bonds6

About [3-[2-(1-methylpyrazol-4-yl)ethoxy]-4-nitrophenyl]methanamine

[3-[2-(1-methylpyrazol-4-yl)ethoxy]-4-nitrophenyl]methanamine (PubChem CID 102999722) has the molecular formula C13H16N4O3 and a molecular weight of 276.30 g/mol. Its IUPAC name is [3-[2-(1-methylpyrazol-4-yl)ethoxy]-4-nitrophenyl]methanamine.

Molecular Properties

Compound Name[3-[2-(1-methylpyrazol-4-yl)ethoxy]-4-nitrophenyl]methanamine
PubChem CID102999722
Molecular FormulaC13H16N4O3
Molecular Weight276.30 g/mol
Exact Mass276.12
IUPAC Name[3-[2-(1-methylpyrazol-4-yl)ethoxy]-4-nitrophenyl]methanamine
SMILESCn1cc(CCOc2cc(CN)ccc2[N+](=O)[O-])cn1
InChIInChI=1S/C13H16N4O3/c1-16-9-11(8-15-16)4-5-20-13-6-10(7-14)2-3-12(13)17(18)19/h2-3,6,8-9H,4-5,7,14H2,1H3
InChIKeyWSHUQQQSTYAQGB-UHFFFAOYSA-N
XLogP1.41
TPSA96.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 51.41
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

4-[2-[5-(chloromethyl)-2-nitrophenoxy]ethyl]-1-methylpyrazole
CID 103003780
[3-[(1-methylpyrazol-4-yl)methoxy]-4-nitrophenyl]methanamine
CID 62114627
[3-ethoxy-4-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]methanamine
CID 102999274
[3-(2-methoxyethoxy)-4-nitrophenyl]methanamine
CID 62115319
[3-(3-methoxypropoxy)-4-nitrophenyl]methanamine
CID 62116550
[3-[(2-methyltetrazol-5-yl)methoxy]-4-nitrophenyl]methanamine
CID 107041337
[3-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-4-nitrophenyl]methanamine
CID 112588168
[3-(2-ethylsulfonylethoxy)-4-nitrophenyl]methanamine
CID 62116720
[4-nitro-3-(2-propan-2-yloxyethoxy)phenyl]methanamine
CID 62114795
4-[2-[2-(bromomethyl)-4-nitrophenoxy]ethyl]-1-methylpyrazole
CID 103003752
4-[5-(aminomethyl)-2-nitrophenoxy]butan-1-ol
CID 62116714
3-[(1-methylpyrazol-4-yl)methoxy]-4-nitrobenzoic acid
CID 60693084

Frequently Asked Questions

What is the IUPAC name of [3-[2-(1-methylpyrazol-4-yl)ethoxy]-4-nitrophenyl]methanamine?
The IUPAC name of [3-[2-(1-methylpyrazol-4-yl)ethoxy]-4-nitrophenyl]methanamine (CID 102999722) is [3-[2-(1-methylpyrazol-4-yl)ethoxy]-4-nitrophenyl]methanamine.
What is the SMILES notation for [3-[2-(1-methylpyrazol-4-yl)ethoxy]-4-nitrophenyl]methanamine?
The canonical SMILES for [3-[2-(1-methylpyrazol-4-yl)ethoxy]-4-nitrophenyl]methanamine is Cn1cc(CCOc2cc(CN)ccc2[N+](=O)[O-])cn1.
What is the InChIKey of [3-[2-(1-methylpyrazol-4-yl)ethoxy]-4-nitrophenyl]methanamine?
The InChIKey is WSHUQQQSTYAQGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3/c1-16-9-11(8-15-16)4-5-20-13-6-10(7-14)2-3-12(13)17(18)19/h2-3,6,8-9H,4-5,7,14H2,1H3.
What are the key properties of [3-[2-(1-methylpyrazol-4-yl)ethoxy]-4-nitrophenyl]methanamine?
[3-[2-(1-methylpyrazol-4-yl)ethoxy]-4-nitrophenyl]methanamine has a molecular weight of 276.30 g/mol, XLogP of 1.41, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(1-methylpyrazol-4-yl)ethoxy]-4-nitrophenyl]methanamine is sourced from PubChem (CID 102999722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).