3-fluoro-4-methoxy-N-[(5-methyl-1H-pyrazol-4-yl)methyl]aniline

C12H14FN3O — CID 43663743

IUPAC3-fluoro-4-methoxy-N-[(5-methyl-1H-pyrazol-4-yl)methyl]aniline
SMILESCOc1ccc(NCc2cn[nH]c2C)cc1F
InChIInChI=1S/C12H14FN3O/c1-8-9(7-15-16-8)6-14-10-3-4-12(17-2)11(13)5-10/h3-5,7,14H,6H2,1-2H3,(H,15,16)
InChIKeyLNNYRGFDDHVIRL-UHFFFAOYSA-N
MW235.26 g/mol
LogP2.48
Rot. Bonds4

About 3-fluoro-4-methoxy-N-[(5-methyl-1H-pyrazol-4-yl)methyl]aniline

3-fluoro-4-methoxy-N-[(5-methyl-1H-pyrazol-4-yl)methyl]aniline (PubChem CID 43663743) has the molecular formula C12H14FN3O and a molecular weight of 235.26 g/mol. Its IUPAC name is 3-fluoro-4-methoxy-N-[(5-methyl-1H-pyrazol-4-yl)methyl]aniline.

Molecular Properties

Compound Name3-fluoro-4-methoxy-N-[(5-methyl-1H-pyrazol-4-yl)methyl]aniline
PubChem CID43663743
Molecular FormulaC12H14FN3O
Molecular Weight235.26 g/mol
Exact Mass235.11
IUPAC Name3-fluoro-4-methoxy-N-[(5-methyl-1H-pyrazol-4-yl)methyl]aniline
SMILESCOc1ccc(NCc2cn[nH]c2C)cc1F
InChIInChI=1S/C12H14FN3O/c1-8-9(7-15-16-8)6-14-10-3-4-12(17-2)11(13)5-10/h3-5,7,14H,6H2,1-2H3,(H,15,16)
InChIKeyLNNYRGFDDHVIRL-UHFFFAOYSA-N
XLogP2.48
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.26
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

3-bromo-4-methoxy-N-[(5-methyl-1H-pyrazol-4-yl)methyl]aniline
CID 63998059
3-bromo-4-fluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]aniline
CID 115909467
3-fluoro-4-methoxy-N-[(2-methyl-1H-imidazol-5-yl)methyl]aniline
CID 55114838
3-chloro-4-(difluoromethoxy)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]aniline
CID 43663580
3-chloro-4-ethoxy-N-[(5-methyl-1H-pyrazol-4-yl)methyl]aniline
CID 54864056
3-iodo-4-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]aniline
CID 43716345
2-ethoxy-4-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzene-1,4-diamine
CID 63675675
N-[(2,5-dichlorophenyl)methyl]-3-fluoro-4-methoxyaniline
CID 65315852
N-[(5-bromo-2-fluorophenyl)methyl]-3-fluoro-4-methoxyaniline
CID 43380671
N-[(2-aminophenyl)methyl]-3-fluoro-4-methoxyaniline
CID 66385653
N-[(2-bromo-5-fluorophenyl)methyl]-3-fluoro-4-methoxyaniline
CID 43380826
4-[(5-methyl-1H-pyrazol-4-yl)methylamino]benzene-1,2-dicarbonitrile
CID 107788411

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-methoxy-N-[(5-methyl-1H-pyrazol-4-yl)methyl]aniline?
The IUPAC name of 3-fluoro-4-methoxy-N-[(5-methyl-1H-pyrazol-4-yl)methyl]aniline (CID 43663743) is 3-fluoro-4-methoxy-N-[(5-methyl-1H-pyrazol-4-yl)methyl]aniline.
What is the SMILES notation for 3-fluoro-4-methoxy-N-[(5-methyl-1H-pyrazol-4-yl)methyl]aniline?
The canonical SMILES for 3-fluoro-4-methoxy-N-[(5-methyl-1H-pyrazol-4-yl)methyl]aniline is COc1ccc(NCc2cn[nH]c2C)cc1F.
What is the InChIKey of 3-fluoro-4-methoxy-N-[(5-methyl-1H-pyrazol-4-yl)methyl]aniline?
The InChIKey is LNNYRGFDDHVIRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3O/c1-8-9(7-15-16-8)6-14-10-3-4-12(17-2)11(13)5-10/h3-5,7,14H,6H2,1-2H3,(H,15,16).
What are the key properties of 3-fluoro-4-methoxy-N-[(5-methyl-1H-pyrazol-4-yl)methyl]aniline?
3-fluoro-4-methoxy-N-[(5-methyl-1H-pyrazol-4-yl)methyl]aniline has a molecular weight of 235.26 g/mol, XLogP of 2.48, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-methoxy-N-[(5-methyl-1H-pyrazol-4-yl)methyl]aniline is sourced from PubChem (CID 43663743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).