N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(4-nitrophenyl)ethanamine

C14H18N4O2 — CID 115989337

IUPACN-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(4-nitrophenyl)ethanamine
SMILESCc1nn(C)cc1CNC(C)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H18N4O2/c1-10(12-4-6-14(7-5-12)18(19)20)15-8-13-9-17(3)16-11(13)2/h4-7,9-10,15H,8H2,1-3H3
InChIKeyUACHVVMHHUNJTC-UHFFFAOYSA-N
MW274.32 g/mol
LogP2.49
Rot. Bonds5

About N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(4-nitrophenyl)ethanamine

N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(4-nitrophenyl)ethanamine (PubChem CID 115989337) has the molecular formula C14H18N4O2 and a molecular weight of 274.32 g/mol. Its IUPAC name is N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(4-nitrophenyl)ethanamine.

Molecular Properties

Compound NameN-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(4-nitrophenyl)ethanamine
PubChem CID115989337
Molecular FormulaC14H18N4O2
Molecular Weight274.32 g/mol
Exact Mass274.14
IUPAC NameN-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(4-nitrophenyl)ethanamine
SMILESCc1nn(C)cc1CNC(C)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H18N4O2/c1-10(12-4-6-14(7-5-12)18(19)20)15-8-13-9-17(3)16-11(13)2/h4-7,9-10,15H,8H2,1-3H3
InChIKeyUACHVVMHHUNJTC-UHFFFAOYSA-N
XLogP2.49
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.49
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

4-[1-[(1,3-dimethylpyrazol-4-yl)methylamino]ethyl]phenol
CID 112668646
(1S)-1-(4-bromophenyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]ethanamine
CID 83088989
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1-(3-nitrophenyl)ethanamine
CID 115885467
(1R)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(3-methylphenyl)ethanamine
CID 83089241
(1R)-1-(4-methylphenyl)-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]ethanamine
CID 81350265
1-(1,3-dimethylpyrazol-4-yl)-N-[(2-nitrophenyl)methyl]ethanamine
CID 65196934
2-(difluoromethyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-4-nitroaniline
CID 115990549
(1S)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(3-fluorophenyl)ethanamine
CID 83089484
(1R)-N-[(2-chloro-4-nitrophenyl)methyl]-1-(4-methylphenyl)ethanamine
CID 81350231
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(4-nitrophenyl)ethanamine
CID 106370518
(1S)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(2-methylphenyl)ethanamine
CID 83088818
N-[(2,5-difluorophenyl)methyl]-1-(4-nitrophenyl)ethanamine
CID 63793388

Frequently Asked Questions

What is the IUPAC name of N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(4-nitrophenyl)ethanamine?
The IUPAC name of N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(4-nitrophenyl)ethanamine (CID 115989337) is N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(4-nitrophenyl)ethanamine.
What is the SMILES notation for N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(4-nitrophenyl)ethanamine?
The canonical SMILES for N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(4-nitrophenyl)ethanamine is Cc1nn(C)cc1CNC(C)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(4-nitrophenyl)ethanamine?
The InChIKey is UACHVVMHHUNJTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2/c1-10(12-4-6-14(7-5-12)18(19)20)15-8-13-9-17(3)16-11(13)2/h4-7,9-10,15H,8H2,1-3H3.
What are the key properties of N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(4-nitrophenyl)ethanamine?
N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(4-nitrophenyl)ethanamine has a molecular weight of 274.32 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(4-nitrophenyl)ethanamine is sourced from PubChem (CID 115989337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).