4-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methoxy]-3-fluorobenzenecarboximidamide

C14H16BrFN4O — CID 107666576

IUPAC4-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methoxy]-3-fluorobenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(OCc2c(Br)c(CC)nn2C)c(F)c1
InChIInChI=1S/C14H16BrFN4O/c1-3-10-13(15)11(20(2)19-10)7-21-12-5-4-8(14(17)18)6-9(12)16/h4-6H,3,7H2,1-2H3,(H3,17,18)
InChIKeyJTGCILZEOOSOPV-UHFFFAOYSA-N
MW355.21 g/mol
LogP2.75
Rot. Bonds5

About 4-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methoxy]-3-fluorobenzenecarboximidamide

4-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methoxy]-3-fluorobenzenecarboximidamide (PubChem CID 107666576) has the molecular formula C14H16BrFN4O and a molecular weight of 355.21 g/mol. Its IUPAC name is 4-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methoxy]-3-fluorobenzenecarboximidamide.

Molecular Properties

Compound Name4-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methoxy]-3-fluorobenzenecarboximidamide
PubChem CID107666576
Molecular FormulaC14H16BrFN4O
Molecular Weight355.21 g/mol
Exact Mass354.05
IUPAC Name4-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methoxy]-3-fluorobenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(OCc2c(Br)c(CC)nn2C)c(F)c1
InChIInChI=1S/C14H16BrFN4O/c1-3-10-13(15)11(20(2)19-10)7-21-12-5-4-8(14(17)18)6-9(12)16/h4-6H,3,7H2,1-2H3,(H3,17,18)
InChIKeyJTGCILZEOOSOPV-UHFFFAOYSA-N
XLogP2.75
TPSA76.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.21
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methoxy]-5-fluorobenzoic acid
CID 115297984
4-[(3,4-difluorophenyl)methoxy]-3-fluorobenzenecarboximidamide
CID 107666642
4-[(3,4-dimethylphenyl)methoxy]-3-fluorobenzenecarboximidamide
CID 107666681
3-fluoro-4-(2-methylpropoxy)benzenecarboximidamide;hydrochloride
CID 82253205
3-fluoro-4-[(3-hydroxyphenyl)methoxy]benzenecarboximidamide
CID 107666580
3-fluoro-4-(pyridin-3-ylmethoxy)benzenecarboximidamide
CID 82253424
3-fluoro-4-[(2-methoxy-5-methylphenyl)methoxy]benzenecarboximidamide
CID 107666516
3-fluoro-4-[(2-fluoro-4-methoxyphenyl)methoxy]benzenecarboximidamide
CID 107666555
3-fluoro-4-[2-(2-methylimidazol-1-yl)ethoxy]benzenecarboximidamide
CID 107666684
3-fluoro-4-[2-(1-methylpyrazol-4-yl)ethoxy]benzenecarboximidamide
CID 107666557
4-[(2-chloro-6-fluorophenyl)methoxy]-3-fluorobenzenecarboximidamide
CID 82253825
3-fluoro-4-[(4-methylsulfonylphenyl)methoxy]benzenecarboximidamide;hydrochloride
CID 82253926

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methoxy]-3-fluorobenzenecarboximidamide?
The IUPAC name of 4-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methoxy]-3-fluorobenzenecarboximidamide (CID 107666576) is 4-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methoxy]-3-fluorobenzenecarboximidamide.
What is the SMILES notation for 4-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methoxy]-3-fluorobenzenecarboximidamide?
The canonical SMILES for 4-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methoxy]-3-fluorobenzenecarboximidamide is [H]/N=C(\N)c1ccc(OCc2c(Br)c(CC)nn2C)c(F)c1.
What is the InChIKey of 4-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methoxy]-3-fluorobenzenecarboximidamide?
The InChIKey is JTGCILZEOOSOPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrFN4O/c1-3-10-13(15)11(20(2)19-10)7-21-12-5-4-8(14(17)18)6-9(12)16/h4-6H,3,7H2,1-2H3,(H3,17,18).
What are the key properties of 4-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methoxy]-3-fluorobenzenecarboximidamide?
4-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methoxy]-3-fluorobenzenecarboximidamide has a molecular weight of 355.21 g/mol, XLogP of 2.75, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methoxy]-3-fluorobenzenecarboximidamide is sourced from PubChem (CID 107666576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).