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

C13H16N4O2 — CID 84615276

IUPACN-[[3-methyl-1-(3-nitrophenyl)pyrazol-4-yl]methyl]ethanamine
SMILESCCNCc1cn(-c2cccc([N+](=O)[O-])c2)nc1C
InChIInChI=1S/C13H16N4O2/c1-3-14-8-11-9-16(15-10(11)2)12-5-4-6-13(7-12)17(18)19/h4-7,9,14H,3,8H2,1-2H3
InChIKeyRAUKGOYJSRNYDN-UHFFFAOYSA-N
MW260.30 g/mol
LogP2.20
Rot. Bonds5

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

N-[[3-methyl-1-(3-nitrophenyl)pyrazol-4-yl]methyl]ethanamine (PubChem CID 84615276) has the molecular formula C13H16N4O2 and a molecular weight of 260.30 g/mol. Its IUPAC name is N-[[3-methyl-1-(3-nitrophenyl)pyrazol-4-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[3-methyl-1-(3-nitrophenyl)pyrazol-4-yl]methyl]ethanamine
PubChem CID84615276
Molecular FormulaC13H16N4O2
Molecular Weight260.30 g/mol
Exact Mass260.13
IUPAC NameN-[[3-methyl-1-(3-nitrophenyl)pyrazol-4-yl]methyl]ethanamine
SMILESCCNCc1cn(-c2cccc([N+](=O)[O-])c2)nc1C
InChIInChI=1S/C13H16N4O2/c1-3-14-8-11-9-16(15-10(11)2)12-5-4-6-13(7-12)17(18)19/h4-7,9,14H,3,8H2,1-2H3
InChIKeyRAUKGOYJSRNYDN-UHFFFAOYSA-N
XLogP2.20
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 ≤ 52.20
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

1-[3-methyl-1-(3-nitrophenyl)pyrazol-4-yl]ethanone
CID 135042738
3-methyl-1-(3-nitrophenyl)pyrazole-4-carboxylic acid
CID 43324378
N-[[1-(3,5-dichlorophenyl)-3-methylpyrazol-4-yl]methyl]ethanamine
CID 84615216
N-[[1-(3,5-dimethoxyphenyl)-3-methylpyrazol-4-yl]methyl]ethanamine
CID 84615292
1-[4-[4-(ethylaminomethyl)-3-methylpyrazol-1-yl]phenyl]ethanone
CID 84615201
4-(ethylaminomethyl)-2-methyl-6-(3-nitrophenyl)pyridazin-3-one
CID 82444570
3-[3-methyl-4-(methylaminomethyl)pyrazol-1-yl]benzoic acid
CID 84615132
N-[[1-(3-chloro-2-methylphenyl)-3-methylpyrazol-4-yl]methyl]ethanamine
CID 84617889
4-bromo-1-(3-nitrophenyl)pyrazole-3-carboxylic acid
CID 116818685
N-[(2-methyl-3-nitrophenyl)methyl]ethanamine
CID 22170308
2-[3-(3,4-dichlorophenyl)-1-(3-nitrophenyl)pyrazol-4-yl]acetamide
CID 11132930
N-[[1-(3-nitrophenyl)pyrazol-4-yl]methyl]propan-2-amine
CID 61271718

Frequently Asked Questions

What is the IUPAC name of N-[[3-methyl-1-(3-nitrophenyl)pyrazol-4-yl]methyl]ethanamine?
The IUPAC name of N-[[3-methyl-1-(3-nitrophenyl)pyrazol-4-yl]methyl]ethanamine (CID 84615276) is N-[[3-methyl-1-(3-nitrophenyl)pyrazol-4-yl]methyl]ethanamine.
What is the SMILES notation for N-[[3-methyl-1-(3-nitrophenyl)pyrazol-4-yl]methyl]ethanamine?
The canonical SMILES for N-[[3-methyl-1-(3-nitrophenyl)pyrazol-4-yl]methyl]ethanamine is CCNCc1cn(-c2cccc([N+](=O)[O-])c2)nc1C.
What is the InChIKey of N-[[3-methyl-1-(3-nitrophenyl)pyrazol-4-yl]methyl]ethanamine?
The InChIKey is RAUKGOYJSRNYDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2/c1-3-14-8-11-9-16(15-10(11)2)12-5-4-6-13(7-12)17(18)19/h4-7,9,14H,3,8H2,1-2H3.
What are the key properties of N-[[3-methyl-1-(3-nitrophenyl)pyrazol-4-yl]methyl]ethanamine?
N-[[3-methyl-1-(3-nitrophenyl)pyrazol-4-yl]methyl]ethanamine has a molecular weight of 260.30 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-methyl-1-(3-nitrophenyl)pyrazol-4-yl]methyl]ethanamine is sourced from PubChem (CID 84615276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).