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

C12H14N4O2 — CID 31921150

IUPACN-methyl-N-[(1-methylpyrazol-4-yl)methyl]-2-nitroaniline
SMILESCN(Cc1cnn(C)c1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H14N4O2/c1-14(8-10-7-13-15(2)9-10)11-5-3-4-6-12(11)16(17)18/h3-7,9H,8H2,1-2H3
InChIKeyVBDXCRGGBVCMEG-UHFFFAOYSA-N
MW246.27 g/mol
LogP1.96
Rot. Bonds4

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

N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-2-nitroaniline (PubChem CID 31921150) has the molecular formula C12H14N4O2 and a molecular weight of 246.27 g/mol. Its IUPAC name is N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-2-nitroaniline.

Molecular Properties

Compound NameN-methyl-N-[(1-methylpyrazol-4-yl)methyl]-2-nitroaniline
PubChem CID31921150
Molecular FormulaC12H14N4O2
Molecular Weight246.27 g/mol
Exact Mass246.11
IUPAC NameN-methyl-N-[(1-methylpyrazol-4-yl)methyl]-2-nitroaniline
SMILESCN(Cc1cnn(C)c1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H14N4O2/c1-14(8-10-7-13-15(2)9-10)11-5-3-4-6-12(11)16(17)18/h3-7,9H,8H2,1-2H3
InChIKeyVBDXCRGGBVCMEG-UHFFFAOYSA-N
XLogP1.96
TPSA64.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

N-ethyl-N-[(1-methylpyrazol-4-yl)methyl]-2-nitroaniline
CID 133276475
N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-3-nitropyridin-2-amine
CID 31921413
2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]benzaldehyde
CID 61442479
N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-4-nitroaniline
CID 31921129
N-[2-(dimethylamino)ethyl]-4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]-3-nitrobenzenesulfonamide
CID 55370415
N,1-dimethyl-N-[(2-nitrophenyl)methyl]pyrazol-4-amine
CID 122144233
6-methoxy-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-3-nitropyridin-2-amine
CID 154749946
(E)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-3-(2-nitrophenyl)prop-2-enamide
CID 31843222
N-methyl-2-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]-6-nitroaniline
CID 107351141
2-[(1S)-1-aminoethyl]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]aniline
CID 78934710
N,4-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]-3-nitrobenzenesulfonamide
CID 39794990
N-[[3-(dimethylamino)phenyl]methyl]-N-methyl-2-nitroaniline
CID 133385896

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-2-nitroaniline?
The IUPAC name of N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-2-nitroaniline (CID 31921150) is N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-2-nitroaniline.
What is the SMILES notation for N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-2-nitroaniline?
The canonical SMILES for N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-2-nitroaniline is CN(Cc1cnn(C)c1)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-2-nitroaniline?
The InChIKey is VBDXCRGGBVCMEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2/c1-14(8-10-7-13-15(2)9-10)11-5-3-4-6-12(11)16(17)18/h3-7,9H,8H2,1-2H3.
What are the key properties of N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-2-nitroaniline?
N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-2-nitroaniline has a molecular weight of 246.27 g/mol, XLogP of 1.96, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-2-nitroaniline is sourced from PubChem (CID 31921150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).