N-[(1,5-dimethylpyrazol-4-yl)methyl]-1-(2-nitrophenyl)methanamine

C13H16N4O2 — CID 79579430

IUPACN-[(1,5-dimethylpyrazol-4-yl)methyl]-1-(2-nitrophenyl)methanamine
SMILESCc1c(CNCc2ccccc2[N+](=O)[O-])cnn1C
InChIInChI=1S/C13H16N4O2/c1-10-12(9-15-16(10)2)8-14-7-11-5-3-4-6-13(11)17(18)19/h3-6,9,14H,7-8H2,1-2H3
InChIKeyFGINFKBVUHZVDC-UHFFFAOYSA-N
MW260.30 g/mol
LogP1.93
Rot. Bonds5

About N-[(1,5-dimethylpyrazol-4-yl)methyl]-1-(2-nitrophenyl)methanamine

N-[(1,5-dimethylpyrazol-4-yl)methyl]-1-(2-nitrophenyl)methanamine (PubChem CID 79579430) has the molecular formula C13H16N4O2 and a molecular weight of 260.30 g/mol. Its IUPAC name is N-[(1,5-dimethylpyrazol-4-yl)methyl]-1-(2-nitrophenyl)methanamine.

Molecular Properties

Compound NameN-[(1,5-dimethylpyrazol-4-yl)methyl]-1-(2-nitrophenyl)methanamine
PubChem CID79579430
Molecular FormulaC13H16N4O2
Molecular Weight260.30 g/mol
Exact Mass260.13
IUPAC NameN-[(1,5-dimethylpyrazol-4-yl)methyl]-1-(2-nitrophenyl)methanamine
SMILESCc1c(CNCc2ccccc2[N+](=O)[O-])cnn1C
InChIInChI=1S/C13H16N4O2/c1-10-12(9-15-16(10)2)8-14-7-11-5-3-4-6-13(11)17(18)19/h3-6,9,14H,7-8H2,1-2H3
InChIKeyFGINFKBVUHZVDC-UHFFFAOYSA-N
XLogP1.93
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 51.93
H-Bond Donors ≤ 51
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-[(1,5-dimethylpyrazol-4-yl)methyl]-2-methyl-3-nitroaniline
CID 79578283
1-(2-methylphenyl)-N-[(2-nitrophenyl)methyl]methanamine
CID 60664546
N-[(1S)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-2-(2-nitrophenyl)acetamide
CID 2225443
1-(2,3-dimethylphenyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]methanamine
CID 103859223
2-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-nitrobenzamide
CID 106033223
4-chloro-2-methyl-5-[(2-nitrophenyl)methylamino]pyridazin-3-one
CID 47281920
N-[(2-fluorophenyl)methyl]-1-(2-nitrophenyl)methanamine
CID 28582574
N-[(1,5-dimethylpyrazol-4-yl)methyl]-1-(2-methyl-1H-imidazol-5-yl)methanamine
CID 103859234
N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-ethoxy-2-nitroaniline
CID 79569430
N-[(5-fluoro-2-methylphenyl)methyl]-1-(2-nitrophenyl)methanamine
CID 115967957
(2R)-1-[(2-nitrophenyl)methylamino]propan-2-ol
CID 93033289
5-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-nitrobenzamide
CID 103861027

Frequently Asked Questions

What is the IUPAC name of N-[(1,5-dimethylpyrazol-4-yl)methyl]-1-(2-nitrophenyl)methanamine?
The IUPAC name of N-[(1,5-dimethylpyrazol-4-yl)methyl]-1-(2-nitrophenyl)methanamine (CID 79579430) is N-[(1,5-dimethylpyrazol-4-yl)methyl]-1-(2-nitrophenyl)methanamine.
What is the SMILES notation for N-[(1,5-dimethylpyrazol-4-yl)methyl]-1-(2-nitrophenyl)methanamine?
The canonical SMILES for N-[(1,5-dimethylpyrazol-4-yl)methyl]-1-(2-nitrophenyl)methanamine is Cc1c(CNCc2ccccc2[N+](=O)[O-])cnn1C.
What is the InChIKey of N-[(1,5-dimethylpyrazol-4-yl)methyl]-1-(2-nitrophenyl)methanamine?
The InChIKey is FGINFKBVUHZVDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2/c1-10-12(9-15-16(10)2)8-14-7-11-5-3-4-6-13(11)17(18)19/h3-6,9,14H,7-8H2,1-2H3.
What are the key properties of N-[(1,5-dimethylpyrazol-4-yl)methyl]-1-(2-nitrophenyl)methanamine?
N-[(1,5-dimethylpyrazol-4-yl)methyl]-1-(2-nitrophenyl)methanamine has a molecular weight of 260.30 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,5-dimethylpyrazol-4-yl)methyl]-1-(2-nitrophenyl)methanamine is sourced from PubChem (CID 79579430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).