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

C13H15FN4O2 — CID 106104745

IUPACN-[(3-fluoro-4-nitrophenyl)methyl]-2-(1-methylpyrazol-3-yl)ethanamine
SMILESCn1ccc(CCNCc2ccc([N+](=O)[O-])c(F)c2)n1
InChIInChI=1S/C13H15FN4O2/c1-17-7-5-11(16-17)4-6-15-9-10-2-3-13(18(19)20)12(14)8-10/h2-3,5,7-8,15H,4,6,9H2,1H3
InChIKeyDLVNWJNOPFQYRH-UHFFFAOYSA-N
MW278.29 g/mol
LogP1.80
Rot. Bonds6

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

N-[(3-fluoro-4-nitrophenyl)methyl]-2-(1-methylpyrazol-3-yl)ethanamine (PubChem CID 106104745) has the molecular formula C13H15FN4O2 and a molecular weight of 278.29 g/mol. Its IUPAC name is N-[(3-fluoro-4-nitrophenyl)methyl]-2-(1-methylpyrazol-3-yl)ethanamine.

Molecular Properties

Compound NameN-[(3-fluoro-4-nitrophenyl)methyl]-2-(1-methylpyrazol-3-yl)ethanamine
PubChem CID106104745
Molecular FormulaC13H15FN4O2
Molecular Weight278.29 g/mol
Exact Mass278.12
IUPAC NameN-[(3-fluoro-4-nitrophenyl)methyl]-2-(1-methylpyrazol-3-yl)ethanamine
SMILESCn1ccc(CCNCc2ccc([N+](=O)[O-])c(F)c2)n1
InChIInChI=1S/C13H15FN4O2/c1-17-7-5-11(16-17)4-6-15-9-10-2-3-13(18(19)20)12(14)8-10/h2-3,5,7-8,15H,4,6,9H2,1H3
InChIKeyDLVNWJNOPFQYRH-UHFFFAOYSA-N
XLogP1.80
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.29
LogP ≤ 51.80
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'}

Analyze N-[(3-fluoro-4-nitrophenyl)methyl]-2-(1-methylpyrazol-3-yl)ethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(3-fluoro-4-methylphenyl)methyl]-2-(1-methylpyrazol-3-yl)ethanamine
CID 104626984
N-[(4-chloro-2-nitrophenyl)methyl]-2-(1-methylpyrazol-3-yl)ethanamine
CID 106104717
N-[(4-methylphenyl)methyl]-2-(1-methylpyrazol-3-yl)ethanamine
CID 104626931
N-[(3-fluoro-4-nitrophenyl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine
CID 106417180
N-[(3-fluoro-4-nitrophenyl)methyl]-2-thiomorpholin-4-ylethanamine
CID 106325523
4-[2-(1-methylpyrazol-3-yl)ethylamino]-2-nitrobenzonitrile
CID 106105147
2-bromo-5-methyl-N-[2-(1-methylpyrazol-3-yl)ethyl]-4-nitroaniline
CID 103269615
N-[[1-(3-fluoro-4-nitrophenyl)pyrazol-3-yl]methyl]propan-1-amine
CID 82844452
N-[(3,5-dimethoxyphenyl)methyl]-2-(1-methylpyrazol-3-yl)ethanamine
CID 104626842
N-(furan-3-ylmethyl)-2-(1-methylpyrazol-3-yl)ethanamine
CID 104626797
4-[(3-fluoro-4-nitrophenyl)methylamino]-3,3-dimethylbutan-1-ol
CID 106146787
4-[(3-fluoro-4-nitrophenyl)methylamino]-1-methoxybutan-2-ol
CID 106246711

Frequently Asked Questions

What is the IUPAC name of N-[(3-fluoro-4-nitrophenyl)methyl]-2-(1-methylpyrazol-3-yl)ethanamine?
The IUPAC name of N-[(3-fluoro-4-nitrophenyl)methyl]-2-(1-methylpyrazol-3-yl)ethanamine (CID 106104745) is N-[(3-fluoro-4-nitrophenyl)methyl]-2-(1-methylpyrazol-3-yl)ethanamine.
What is the SMILES notation for N-[(3-fluoro-4-nitrophenyl)methyl]-2-(1-methylpyrazol-3-yl)ethanamine?
The canonical SMILES for N-[(3-fluoro-4-nitrophenyl)methyl]-2-(1-methylpyrazol-3-yl)ethanamine is Cn1ccc(CCNCc2ccc([N+](=O)[O-])c(F)c2)n1.
What is the InChIKey of N-[(3-fluoro-4-nitrophenyl)methyl]-2-(1-methylpyrazol-3-yl)ethanamine?
The InChIKey is DLVNWJNOPFQYRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN4O2/c1-17-7-5-11(16-17)4-6-15-9-10-2-3-13(18(19)20)12(14)8-10/h2-3,5,7-8,15H,4,6,9H2,1H3.
What are the key properties of N-[(3-fluoro-4-nitrophenyl)methyl]-2-(1-methylpyrazol-3-yl)ethanamine?
N-[(3-fluoro-4-nitrophenyl)methyl]-2-(1-methylpyrazol-3-yl)ethanamine has a molecular weight of 278.29 g/mol, XLogP of 1.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluoro-4-nitrophenyl)methyl]-2-(1-methylpyrazol-3-yl)ethanamine is sourced from PubChem (CID 106104745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).