[3-(4-ethoxy-3-nitrophenyl)-1-methylpyrazol-5-yl]methanamine

C13H16N4O3 — CID 84761551

IUPAC[3-(4-ethoxy-3-nitrophenyl)-1-methylpyrazol-5-yl]methanamine
SMILESCCOc1ccc(-c2cc(CN)n(C)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H16N4O3/c1-3-20-13-5-4-9(6-12(13)17(18)19)11-7-10(8-14)16(2)15-11/h4-7H,3,8,14H2,1-2H3
InChIKeyKONQNZXVVMJYGY-UHFFFAOYSA-N
MW276.30 g/mol
LogP1.85
Rot. Bonds5

About [3-(4-ethoxy-3-nitrophenyl)-1-methylpyrazol-5-yl]methanamine

[3-(4-ethoxy-3-nitrophenyl)-1-methylpyrazol-5-yl]methanamine (PubChem CID 84761551) has the molecular formula C13H16N4O3 and a molecular weight of 276.30 g/mol. Its IUPAC name is [3-(4-ethoxy-3-nitrophenyl)-1-methylpyrazol-5-yl]methanamine.

Molecular Properties

Compound Name[3-(4-ethoxy-3-nitrophenyl)-1-methylpyrazol-5-yl]methanamine
PubChem CID84761551
Molecular FormulaC13H16N4O3
Molecular Weight276.30 g/mol
Exact Mass276.12
IUPAC Name[3-(4-ethoxy-3-nitrophenyl)-1-methylpyrazol-5-yl]methanamine
SMILESCCOc1ccc(-c2cc(CN)n(C)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H16N4O3/c1-3-20-13-5-4-9(6-12(13)17(18)19)11-7-10(8-14)16(2)15-11/h4-7H,3,8,14H2,1-2H3
InChIKeyKONQNZXVVMJYGY-UHFFFAOYSA-N
XLogP1.85
TPSA96.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 51.85
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-methyl-3-(4-methyl-3-nitrophenyl)pyrazol-5-yl]methanamine
CID 84761562
5-[5-(aminomethyl)-1-methylpyrazol-3-yl]-2-ethoxyaniline
CID 84761570
3-(4-butoxy-3-nitrophenyl)-1-methylpyrazole-5-carboxylic acid
CID 23103282
[3-(4-ethoxy-3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 82358631
4-ethoxy-3-nitroaniline;hydrochloride
CID 171316041
1-[4-(4-ethoxy-3-nitrophenyl)-1,3-thiazol-2-yl]ethanamine
CID 4558716
2-(4-ethoxy-3-nitrophenyl)-8-methylimidazo[1,2-a]pyridine
CID 1204461
2-[5-(4-ethoxy-3-nitrophenyl)-1,3,4-thiadiazol-2-yl]ethanamine
CID 82360125
2-[4-(4-ethoxy-3-nitrophenyl)-1,3-thiazol-2-yl]acetic acid
CID 4036294
2-[6-(4-ethoxy-3-nitrophenyl)imidazo[2,1-b][1,3]thiazol-2-yl]acetic acid
CID 3652230
1-(4-ethoxy-3-nitrophenyl)-2,3,4-trimethoxybenzene
CID 90953936
bicyclo[2.2.0]hexa-1,3,5-triene;1-ethoxy-2-nitrobenzene
CID 175518367

Frequently Asked Questions

What is the IUPAC name of [3-(4-ethoxy-3-nitrophenyl)-1-methylpyrazol-5-yl]methanamine?
The IUPAC name of [3-(4-ethoxy-3-nitrophenyl)-1-methylpyrazol-5-yl]methanamine (CID 84761551) is [3-(4-ethoxy-3-nitrophenyl)-1-methylpyrazol-5-yl]methanamine.
What is the SMILES notation for [3-(4-ethoxy-3-nitrophenyl)-1-methylpyrazol-5-yl]methanamine?
The canonical SMILES for [3-(4-ethoxy-3-nitrophenyl)-1-methylpyrazol-5-yl]methanamine is CCOc1ccc(-c2cc(CN)n(C)n2)cc1[N+](=O)[O-].
What is the InChIKey of [3-(4-ethoxy-3-nitrophenyl)-1-methylpyrazol-5-yl]methanamine?
The InChIKey is KONQNZXVVMJYGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3/c1-3-20-13-5-4-9(6-12(13)17(18)19)11-7-10(8-14)16(2)15-11/h4-7H,3,8,14H2,1-2H3.
What are the key properties of [3-(4-ethoxy-3-nitrophenyl)-1-methylpyrazol-5-yl]methanamine?
[3-(4-ethoxy-3-nitrophenyl)-1-methylpyrazol-5-yl]methanamine has a molecular weight of 276.30 g/mol, XLogP of 1.85, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-ethoxy-3-nitrophenyl)-1-methylpyrazol-5-yl]methanamine is sourced from PubChem (CID 84761551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).