N-[(4-chloro-2-nitrophenyl)methyl]-2-(1-methylpyrazol-3-yl)ethanamine

C13H15ClN4O2 — CID 106104717

IUPACN-[(4-chloro-2-nitrophenyl)methyl]-2-(1-methylpyrazol-3-yl)ethanamine
SMILESCn1ccc(CCNCc2ccc(Cl)cc2[N+](=O)[O-])n1
InChIInChI=1S/C13H15ClN4O2/c1-17-7-5-12(16-17)4-6-15-9-10-2-3-11(14)8-13(10)18(19)20/h2-3,5,7-8,15H,4,6,9H2,1H3
InChIKeySETFYFGAKLTFOD-UHFFFAOYSA-N
MW294.74 g/mol
LogP2.31
Rot. Bonds6

About N-[(4-chloro-2-nitrophenyl)methyl]-2-(1-methylpyrazol-3-yl)ethanamine

N-[(4-chloro-2-nitrophenyl)methyl]-2-(1-methylpyrazol-3-yl)ethanamine (PubChem CID 106104717) has the molecular formula C13H15ClN4O2 and a molecular weight of 294.74 g/mol. Its IUPAC name is N-[(4-chloro-2-nitrophenyl)methyl]-2-(1-methylpyrazol-3-yl)ethanamine.

Molecular Properties

Compound NameN-[(4-chloro-2-nitrophenyl)methyl]-2-(1-methylpyrazol-3-yl)ethanamine
PubChem CID106104717
Molecular FormulaC13H15ClN4O2
Molecular Weight294.74 g/mol
Exact Mass294.09
IUPAC NameN-[(4-chloro-2-nitrophenyl)methyl]-2-(1-methylpyrazol-3-yl)ethanamine
SMILESCn1ccc(CCNCc2ccc(Cl)cc2[N+](=O)[O-])n1
InChIInChI=1S/C13H15ClN4O2/c1-17-7-5-12(16-17)4-6-15-9-10-2-3-11(14)8-13(10)18(19)20/h2-3,5,7-8,15H,4,6,9H2,1H3
InChIKeySETFYFGAKLTFOD-UHFFFAOYSA-N
XLogP2.31
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.74
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[[3-(4-chlorophenyl)-1-(4-nitrophenyl)pyrazol-4-yl]methyl]-3-(4-methylpiperazin-1-yl)propan-1-amine
CID 73346556
1-[3-(4-chlorophenyl)-1-(4-nitrophenyl)pyrazol-4-yl]-N-[(1-propyl-4-piperidyl)methyl]methanamine
CID 73352610
N-[[3-(4-chlorophenyl)-1-(4-nitrophenyl)pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine
CID 73352612
1-[1-(4-Chlorophenyl)-2-nitroethyl]-3,5-dimethylpyrazole
CID 4662894
1-(4-chlorobenzyl)-4-nitro-1H-pyrazole
CID 846908
5-Chloro-1-methyl-3-(4-nitrophenyl)pyrazole
CID 11817241
4-chloro-1-(4-nitrobenzyl)-1H-pyrazole
CID 973664
(4-chlorophenyl)(1-methyl-1H-pyrazol-3-yl)methanamine
CID 65200505
N-(5-chloro-2-tolyl)(1-pyrazolyl)acetamide
CID 16812326
6-Chloro-2-ethylindazole
CID 10856090
5-Chloro-1-methyl-3-(3-nitrophenyl)-1H-pyrazole
CID 12035671
1-(5-Chloro-2-methylphenyl-)-3-methyl-1h-pyrazole
CID 68321571

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-2-nitrophenyl)methyl]-2-(1-methylpyrazol-3-yl)ethanamine?
The IUPAC name of N-[(4-chloro-2-nitrophenyl)methyl]-2-(1-methylpyrazol-3-yl)ethanamine (CID 106104717) is N-[(4-chloro-2-nitrophenyl)methyl]-2-(1-methylpyrazol-3-yl)ethanamine.
What is the SMILES notation for N-[(4-chloro-2-nitrophenyl)methyl]-2-(1-methylpyrazol-3-yl)ethanamine?
The canonical SMILES for N-[(4-chloro-2-nitrophenyl)methyl]-2-(1-methylpyrazol-3-yl)ethanamine is Cn1ccc(CCNCc2ccc(Cl)cc2[N+](=O)[O-])n1.
What is the InChIKey of N-[(4-chloro-2-nitrophenyl)methyl]-2-(1-methylpyrazol-3-yl)ethanamine?
The InChIKey is SETFYFGAKLTFOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN4O2/c1-17-7-5-12(16-17)4-6-15-9-10-2-3-11(14)8-13(10)18(19)20/h2-3,5,7-8,15H,4,6,9H2,1H3.
What are the key properties of N-[(4-chloro-2-nitrophenyl)methyl]-2-(1-methylpyrazol-3-yl)ethanamine?
N-[(4-chloro-2-nitrophenyl)methyl]-2-(1-methylpyrazol-3-yl)ethanamine has a molecular weight of 294.74 g/mol, XLogP of 2.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-2-nitrophenyl)methyl]-2-(1-methylpyrazol-3-yl)ethanamine is sourced from PubChem (CID 106104717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).