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

C13H15FN4O2 — CID 107353549

IUPACN-[[1-[(2-fluoro-3-nitrophenyl)methyl]pyrazol-4-yl]methyl]ethanamine
SMILESCCNCc1cnn(Cc2cccc([N+](=O)[O-])c2F)c1
InChIInChI=1S/C13H15FN4O2/c1-2-15-6-10-7-16-17(8-10)9-11-4-3-5-12(13(11)14)18(19)20/h3-5,7-8,15H,2,6,9H2,1H3
InChIKeyNCDSLGHNTSMRBB-UHFFFAOYSA-N
MW278.29 g/mol
LogP2.09
Rot. Bonds6

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

N-[[1-[(2-fluoro-3-nitrophenyl)methyl]pyrazol-4-yl]methyl]ethanamine (PubChem CID 107353549) has the molecular formula C13H15FN4O2 and a molecular weight of 278.29 g/mol. Its IUPAC name is N-[[1-[(2-fluoro-3-nitrophenyl)methyl]pyrazol-4-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[1-[(2-fluoro-3-nitrophenyl)methyl]pyrazol-4-yl]methyl]ethanamine
PubChem CID107353549
Molecular FormulaC13H15FN4O2
Molecular Weight278.29 g/mol
Exact Mass278.12
IUPAC NameN-[[1-[(2-fluoro-3-nitrophenyl)methyl]pyrazol-4-yl]methyl]ethanamine
SMILESCCNCc1cnn(Cc2cccc([N+](=O)[O-])c2F)c1
InChIInChI=1S/C13H15FN4O2/c1-2-15-6-10-7-16-17(8-10)9-11-4-3-5-12(13(11)14)18(19)20/h3-5,7-8,15H,2,6,9H2,1H3
InChIKeyNCDSLGHNTSMRBB-UHFFFAOYSA-N
XLogP2.09
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 ≤ 52.09
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-[(2-fluoro-3-nitrophenyl)methyl]pyrazole-4-sulfonamide
CID 107353788
N-[[1-[(2-bromophenyl)methyl]pyrazol-4-yl]methyl]ethanamine
CID 62731931
N-[[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]methyl]ethanamine
CID 60699444
N-[[1-[(4-chloro-2-nitrophenyl)methyl]pyrazol-4-yl]methyl]propan-1-amine
CID 62731938
2-[(4-bromopyrazol-1-yl)methyl]-N-ethyl-6-nitroaniline
CID 107351821
2-[(2-fluoro-3-nitrophenyl)methylamino]-N-propylacetamide
CID 107348960
N-[(2-fluoro-3-nitrophenyl)methyl]-1-(4-methylphenyl)methanamine
CID 107348887
N-[[1-[(5-fluoro-2-methylphenyl)methyl]pyrazol-4-yl]methyl]ethanamine
CID 105375094
N-[[1-[(2-chloro-4-nitrophenyl)methyl]pyrazol-4-yl]methyl]propan-1-amine
CID 62730307
N-[(2-fluoro-3-nitrophenyl)methyl]-1-(furan-3-yl)methanamine
CID 107349474
1-(2,3-difluorophenyl)-N-[(1-propylpyrazol-4-yl)methyl]methanamine
CID 122168314
1-[(2-fluoro-3-nitrophenyl)methylamino]-2-methylpropan-2-ol
CID 107349234

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(2-fluoro-3-nitrophenyl)methyl]pyrazol-4-yl]methyl]ethanamine?
The IUPAC name of N-[[1-[(2-fluoro-3-nitrophenyl)methyl]pyrazol-4-yl]methyl]ethanamine (CID 107353549) is N-[[1-[(2-fluoro-3-nitrophenyl)methyl]pyrazol-4-yl]methyl]ethanamine.
What is the SMILES notation for N-[[1-[(2-fluoro-3-nitrophenyl)methyl]pyrazol-4-yl]methyl]ethanamine?
The canonical SMILES for N-[[1-[(2-fluoro-3-nitrophenyl)methyl]pyrazol-4-yl]methyl]ethanamine is CCNCc1cnn(Cc2cccc([N+](=O)[O-])c2F)c1.
What is the InChIKey of N-[[1-[(2-fluoro-3-nitrophenyl)methyl]pyrazol-4-yl]methyl]ethanamine?
The InChIKey is NCDSLGHNTSMRBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN4O2/c1-2-15-6-10-7-16-17(8-10)9-11-4-3-5-12(13(11)14)18(19)20/h3-5,7-8,15H,2,6,9H2,1H3.
What are the key properties of N-[[1-[(2-fluoro-3-nitrophenyl)methyl]pyrazol-4-yl]methyl]ethanamine?
N-[[1-[(2-fluoro-3-nitrophenyl)methyl]pyrazol-4-yl]methyl]ethanamine has a molecular weight of 278.29 g/mol, XLogP of 2.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(2-fluoro-3-nitrophenyl)methyl]pyrazol-4-yl]methyl]ethanamine is sourced from PubChem (CID 107353549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).