N-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-4-fluoro-3-methoxyaniline

C14H17BrFN3O — CID 114839285

IUPACN-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-4-fluoro-3-methoxyaniline
SMILESCCn1nc(C)c(Br)c1CNc1ccc(F)c(OC)c1
InChIInChI=1S/C14H17BrFN3O/c1-4-19-12(14(15)9(2)18-19)8-17-10-5-6-11(16)13(7-10)20-3/h5-7,17H,4,8H2,1-3H3
InChIKeyJHBDMGZWWKYCKL-UHFFFAOYSA-N
MW342.21 g/mol
LogP3.73
Rot. Bonds5

About N-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-4-fluoro-3-methoxyaniline

N-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-4-fluoro-3-methoxyaniline (PubChem CID 114839285) has the molecular formula C14H17BrFN3O and a molecular weight of 342.21 g/mol. Its IUPAC name is N-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-4-fluoro-3-methoxyaniline.

Molecular Properties

Compound NameN-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-4-fluoro-3-methoxyaniline
PubChem CID114839285
Molecular FormulaC14H17BrFN3O
Molecular Weight342.21 g/mol
Exact Mass341.05
IUPAC NameN-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-4-fluoro-3-methoxyaniline
SMILESCCn1nc(C)c(Br)c1CNc1ccc(F)c(OC)c1
InChIInChI=1S/C14H17BrFN3O/c1-4-19-12(14(15)9(2)18-19)8-17-10-5-6-11(16)13(7-10)20-3/h5-7,17H,4,8H2,1-3H3
InChIKeyJHBDMGZWWKYCKL-UHFFFAOYSA-N
XLogP3.73
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.21
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2-ethylpyrazol-3-yl)methyl]-4-fluoro-3-methoxyaniline
CID 114838297
N-[(2-bromo-3-fluorophenyl)methyl]-4-fluoro-3-methoxyaniline
CID 114839488
2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylamino]-3-methoxybenzonitrile
CID 107467689
N-ethyl-4-fluoro-3-methoxyaniline;hydrochloride
CID 67609576
N-[(3,4-dibromophenyl)methyl]-4-fluoro-3-methoxyaniline
CID 114838318
N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-fluoro-3-methoxyaniline
CID 114839638
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-4-fluoro-3-methoxyaniline
CID 114838534
2,6-dibromo-N-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]aniline
CID 107598752
4-fluoro-3-methoxy-N-(pyrimidin-2-ylmethyl)aniline
CID 114839278
4-fluoro-3-methoxy-N-[(1-propan-2-ylpyrazol-3-yl)methyl]aniline
CID 114839543
2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(5-chloro-2-methoxyphenyl)ethanol
CID 115812967
4-fluoro-3-methoxy-N-[(2,4,5-trifluorophenyl)methyl]aniline
CID 105022434

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-4-fluoro-3-methoxyaniline?
The IUPAC name of N-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-4-fluoro-3-methoxyaniline (CID 114839285) is N-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-4-fluoro-3-methoxyaniline.
What is the SMILES notation for N-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-4-fluoro-3-methoxyaniline?
The canonical SMILES for N-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-4-fluoro-3-methoxyaniline is CCn1nc(C)c(Br)c1CNc1ccc(F)c(OC)c1.
What is the InChIKey of N-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-4-fluoro-3-methoxyaniline?
The InChIKey is JHBDMGZWWKYCKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrFN3O/c1-4-19-12(14(15)9(2)18-19)8-17-10-5-6-11(16)13(7-10)20-3/h5-7,17H,4,8H2,1-3H3.
What are the key properties of N-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-4-fluoro-3-methoxyaniline?
N-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-4-fluoro-3-methoxyaniline has a molecular weight of 342.21 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-4-fluoro-3-methoxyaniline is sourced from PubChem (CID 114839285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).