2-methoxy-5-nitro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline

C14H18N4O3 — CID 43717728

IUPAC2-methoxy-5-nitro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline
SMILESCOc1ccc([N+](=O)[O-])cc1NCc1c(C)nn(C)c1C
InChIInChI=1S/C14H18N4O3/c1-9-12(10(2)17(3)16-9)8-15-13-7-11(18(19)20)5-6-14(13)21-4/h5-7,15H,8H2,1-4H3
InChIKeyFXCDIIUZFHLKBD-UHFFFAOYSA-N
MW290.32 g/mol
LogP2.57
Rot. Bonds5

About 2-methoxy-5-nitro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline

2-methoxy-5-nitro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline (PubChem CID 43717728) has the molecular formula C14H18N4O3 and a molecular weight of 290.32 g/mol. Its IUPAC name is 2-methoxy-5-nitro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline.

Molecular Properties

Compound Name2-methoxy-5-nitro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline
PubChem CID43717728
Molecular FormulaC14H18N4O3
Molecular Weight290.32 g/mol
Exact Mass290.14
IUPAC Name2-methoxy-5-nitro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline
SMILESCOc1ccc([N+](=O)[O-])cc1NCc1c(C)nn(C)c1C
InChIInChI=1S/C14H18N4O3/c1-9-12(10(2)17(3)16-9)8-15-13-7-11(18(19)20)5-6-14(13)21-4/h5-7,15H,8H2,1-4H3
InChIKeyFXCDIIUZFHLKBD-UHFFFAOYSA-N
XLogP2.57
TPSA82.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 52.57
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-nitro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline
CID 43717912
5-nitro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyridin-2-amine
CID 78990691
2-nitro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline
CID 43718106
[5-(2-methoxy-4-nitrophenoxy)-1,3-dimethylpyrazol-4-yl]methanol
CID 62111459
2-methoxy-5-nitro-N-[(2,3,4-trimethoxyphenyl)methyl]aniline
CID 831553
2-methoxy-N-[(5-methylthiophen-2-yl)methyl]-5-nitroaniline
CID 43717727
2-methoxy-N-[(2-methylpyrimidin-4-yl)methyl]-5-nitroaniline
CID 62747520
N-[(2-ethylphenyl)methyl]-2-methoxy-5-nitroaniline
CID 62391579
2,4-difluoro-5-nitro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline
CID 43725070
4-(chloromethyl)-5-(2-methoxy-5-nitrophenoxy)-1,3-dimethylpyrazole
CID 61031939
2-methoxy-N-(2-methylpropyl)-5-nitroaniline
CID 43717753
N-[(3-bromo-4-methylphenyl)methyl]-2-methoxy-5-nitroaniline
CID 105401254

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-nitro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline?
The IUPAC name of 2-methoxy-5-nitro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline (CID 43717728) is 2-methoxy-5-nitro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline.
What is the SMILES notation for 2-methoxy-5-nitro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline?
The canonical SMILES for 2-methoxy-5-nitro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline is COc1ccc([N+](=O)[O-])cc1NCc1c(C)nn(C)c1C.
What is the InChIKey of 2-methoxy-5-nitro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline?
The InChIKey is FXCDIIUZFHLKBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O3/c1-9-12(10(2)17(3)16-9)8-15-13-7-11(18(19)20)5-6-14(13)21-4/h5-7,15H,8H2,1-4H3.
What are the key properties of 2-methoxy-5-nitro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline?
2-methoxy-5-nitro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline has a molecular weight of 290.32 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-nitro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline is sourced from PubChem (CID 43717728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).