N-ethyl-1-[1-[(5-fluoro-2-nitrophenyl)methyl]pyrazol-4-yl]ethanamine

C14H17FN4O2 — CID 62731244

IUPACN-ethyl-1-[1-[(5-fluoro-2-nitrophenyl)methyl]pyrazol-4-yl]ethanamine
SMILESCCNC(C)c1cnn(Cc2cc(F)ccc2[N+](=O)[O-])c1
InChIInChI=1S/C14H17FN4O2/c1-3-16-10(2)12-7-17-18(9-12)8-11-6-13(15)4-5-14(11)19(20)21/h4-7,9-10,16H,3,8H2,1-2H3
InChIKeyRMSMMKPJBRMDIJ-UHFFFAOYSA-N
MW292.31 g/mol
LogP2.65
Rot. Bonds6

About N-ethyl-1-[1-[(5-fluoro-2-nitrophenyl)methyl]pyrazol-4-yl]ethanamine

N-ethyl-1-[1-[(5-fluoro-2-nitrophenyl)methyl]pyrazol-4-yl]ethanamine (PubChem CID 62731244) has the molecular formula C14H17FN4O2 and a molecular weight of 292.31 g/mol. Its IUPAC name is N-ethyl-1-[1-[(5-fluoro-2-nitrophenyl)methyl]pyrazol-4-yl]ethanamine.

Molecular Properties

Compound NameN-ethyl-1-[1-[(5-fluoro-2-nitrophenyl)methyl]pyrazol-4-yl]ethanamine
PubChem CID62731244
Molecular FormulaC14H17FN4O2
Molecular Weight292.31 g/mol
Exact Mass292.13
IUPAC NameN-ethyl-1-[1-[(5-fluoro-2-nitrophenyl)methyl]pyrazol-4-yl]ethanamine
SMILESCCNC(C)c1cnn(Cc2cc(F)ccc2[N+](=O)[O-])c1
InChIInChI=1S/C14H17FN4O2/c1-3-16-10(2)12-7-17-18(9-12)8-11-6-13(15)4-5-14(11)19(20)21/h4-7,9-10,16H,3,8H2,1-2H3
InChIKeyRMSMMKPJBRMDIJ-UHFFFAOYSA-N
XLogP2.65
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.31
LogP ≤ 52.65
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-[1-[(5-fluoro-2-nitrophenyl)methyl]pyrazol-4-yl]-N-methylethanamine
CID 62732140
N-ethyl-1-[1-[(5-fluoro-2-nitrophenyl)methyl]pyrrol-3-yl]ethanamine
CID 79109027
1-[1-[(4-bromo-2-nitrophenyl)methyl]pyrazol-4-yl]-N-ethylethanamine
CID 114382579
N-ethyl-1-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]ethanamine
CID 62730873
1-[1-[(5-bromo-2-fluorophenyl)methyl]pyrazol-4-yl]-N-ethylethanamine
CID 62731055
1-[1-[(2,5-difluorophenyl)methyl]pyrazol-4-yl]-N-ethylpropan-1-amine
CID 62729800
N-ethyl-3-[(5-fluoro-2-nitrophenyl)methyl]pentan-2-amine
CID 61000465
N-[(5-fluoro-2-nitrophenyl)methyl]but-3-yn-2-amine
CID 114416580
1-[1-[(2,4-difluorophenyl)methyl]pyrazol-4-yl]-N-ethylpropan-1-amine
CID 62731796
(1S)-1-(4-chlorophenyl)-N-[(5-fluoro-2-nitrophenyl)methyl]ethanamine
CID 81356643
(1R)-1-(4-bromophenyl)-N-[(5-fluoro-2-nitrophenyl)methyl]ethanamine
CID 81357064
1-[1-[(5-fluoro-2-nitrophenyl)methyl]triazol-4-yl]-N-methylmethanamine
CID 66193858

Frequently Asked Questions

What is the IUPAC name of N-ethyl-1-[1-[(5-fluoro-2-nitrophenyl)methyl]pyrazol-4-yl]ethanamine?
The IUPAC name of N-ethyl-1-[1-[(5-fluoro-2-nitrophenyl)methyl]pyrazol-4-yl]ethanamine (CID 62731244) is N-ethyl-1-[1-[(5-fluoro-2-nitrophenyl)methyl]pyrazol-4-yl]ethanamine.
What is the SMILES notation for N-ethyl-1-[1-[(5-fluoro-2-nitrophenyl)methyl]pyrazol-4-yl]ethanamine?
The canonical SMILES for N-ethyl-1-[1-[(5-fluoro-2-nitrophenyl)methyl]pyrazol-4-yl]ethanamine is CCNC(C)c1cnn(Cc2cc(F)ccc2[N+](=O)[O-])c1.
What is the InChIKey of N-ethyl-1-[1-[(5-fluoro-2-nitrophenyl)methyl]pyrazol-4-yl]ethanamine?
The InChIKey is RMSMMKPJBRMDIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN4O2/c1-3-16-10(2)12-7-17-18(9-12)8-11-6-13(15)4-5-14(11)19(20)21/h4-7,9-10,16H,3,8H2,1-2H3.
What are the key properties of N-ethyl-1-[1-[(5-fluoro-2-nitrophenyl)methyl]pyrazol-4-yl]ethanamine?
N-ethyl-1-[1-[(5-fluoro-2-nitrophenyl)methyl]pyrazol-4-yl]ethanamine has a molecular weight of 292.31 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-1-[1-[(5-fluoro-2-nitrophenyl)methyl]pyrazol-4-yl]ethanamine is sourced from PubChem (CID 62731244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).