4-ethoxy-N-[(1-methylpyrazol-4-yl)methyl]-2-nitroaniline

C13H16N4O3 — CID 60781055

IUPAC4-ethoxy-N-[(1-methylpyrazol-4-yl)methyl]-2-nitroaniline
SMILESCCOc1ccc(NCc2cnn(C)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H16N4O3/c1-3-20-11-4-5-12(13(6-11)17(18)19)14-7-10-8-15-16(2)9-10/h4-6,8-9,14H,3,7H2,1-2H3
InChIKeySQHHNMIFIYZYQD-UHFFFAOYSA-N
MW276.30 g/mol
LogP2.34
Rot. Bonds6

About 4-ethoxy-N-[(1-methylpyrazol-4-yl)methyl]-2-nitroaniline

4-ethoxy-N-[(1-methylpyrazol-4-yl)methyl]-2-nitroaniline (PubChem CID 60781055) has the molecular formula C13H16N4O3 and a molecular weight of 276.30 g/mol. Its IUPAC name is 4-ethoxy-N-[(1-methylpyrazol-4-yl)methyl]-2-nitroaniline.

Molecular Properties

Compound Name4-ethoxy-N-[(1-methylpyrazol-4-yl)methyl]-2-nitroaniline
PubChem CID60781055
Molecular FormulaC13H16N4O3
Molecular Weight276.30 g/mol
Exact Mass276.12
IUPAC Name4-ethoxy-N-[(1-methylpyrazol-4-yl)methyl]-2-nitroaniline
SMILESCCOc1ccc(NCc2cnn(C)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H16N4O3/c1-3-20-11-4-5-12(13(6-11)17(18)19)14-7-10-8-15-16(2)9-10/h4-6,8-9,14H,3,7H2,1-2H3
InChIKeySQHHNMIFIYZYQD-UHFFFAOYSA-N
XLogP2.34
TPSA82.22 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 ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', '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-[(1,5-dimethylpyrazol-4-yl)methyl]-4-ethoxy-2-nitroaniline
CID 79569430
4-[(1-methylpyrazol-4-yl)methylamino]-3-nitrobenzaldehyde
CID 83104968
4-ethoxy-2-nitro-N-(1H-pyrrol-3-ylmethyl)aniline
CID 66410055
N-[(1-ethylpyrazol-4-yl)methyl]-4-methoxy-2-nitroaniline
CID 103569262
[2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] 1-methylpyrazole-4-carboxylate
CID 16961002
N-(2,2-dimethylpropyl)-4-ethoxy-2-nitroaniline
CID 61323922
N-[(3-chlorophenyl)methyl]-4-ethoxy-2-nitroaniline
CID 60780960
2-fluoro-N-[(1-methylpyrazol-4-yl)methyl]-4-nitroaniline
CID 47364369
4-ethoxy-N-[(1-ethylpyrrol-2-yl)methyl]-2-nitroaniline
CID 66411361
N-[2-(1-methylpyrazol-4-yl)ethyl]-2,4-dinitroaniline
CID 112729353
N-[(6-bromo-2-pyridinyl)methyl]-4-ethoxy-2-nitroaniline
CID 115938093
N-(4-ethoxy-2-nitrophenyl)-4-iodo-1-methylpyrazole-5-carboxamide
CID 19476108

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-N-[(1-methylpyrazol-4-yl)methyl]-2-nitroaniline?
The IUPAC name of 4-ethoxy-N-[(1-methylpyrazol-4-yl)methyl]-2-nitroaniline (CID 60781055) is 4-ethoxy-N-[(1-methylpyrazol-4-yl)methyl]-2-nitroaniline.
What is the SMILES notation for 4-ethoxy-N-[(1-methylpyrazol-4-yl)methyl]-2-nitroaniline?
The canonical SMILES for 4-ethoxy-N-[(1-methylpyrazol-4-yl)methyl]-2-nitroaniline is CCOc1ccc(NCc2cnn(C)c2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-ethoxy-N-[(1-methylpyrazol-4-yl)methyl]-2-nitroaniline?
The InChIKey is SQHHNMIFIYZYQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3/c1-3-20-11-4-5-12(13(6-11)17(18)19)14-7-10-8-15-16(2)9-10/h4-6,8-9,14H,3,7H2,1-2H3.
What are the key properties of 4-ethoxy-N-[(1-methylpyrazol-4-yl)methyl]-2-nitroaniline?
4-ethoxy-N-[(1-methylpyrazol-4-yl)methyl]-2-nitroaniline has a molecular weight of 276.30 g/mol, XLogP of 2.34, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-N-[(1-methylpyrazol-4-yl)methyl]-2-nitroaniline is sourced from PubChem (CID 60781055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).