N-[(2-ethylpyrazol-3-yl)methyl]-4-fluoro-3-methoxyaniline

C13H16FN3O — CID 114838297

IUPACN-[(2-ethylpyrazol-3-yl)methyl]-4-fluoro-3-methoxyaniline
SMILESCCn1nccc1CNc1ccc(F)c(OC)c1
InChIInChI=1S/C13H16FN3O/c1-3-17-11(6-7-16-17)9-15-10-4-5-12(14)13(8-10)18-2/h4-8,15H,3,9H2,1-2H3
InChIKeyXGCRSRNHDIIJRE-UHFFFAOYSA-N
MW249.29 g/mol
LogP2.66
Rot. Bonds5

About N-[(2-ethylpyrazol-3-yl)methyl]-4-fluoro-3-methoxyaniline

N-[(2-ethylpyrazol-3-yl)methyl]-4-fluoro-3-methoxyaniline (PubChem CID 114838297) has the molecular formula C13H16FN3O and a molecular weight of 249.29 g/mol. Its IUPAC name is N-[(2-ethylpyrazol-3-yl)methyl]-4-fluoro-3-methoxyaniline.

Molecular Properties

Compound NameN-[(2-ethylpyrazol-3-yl)methyl]-4-fluoro-3-methoxyaniline
PubChem CID114838297
Molecular FormulaC13H16FN3O
Molecular Weight249.29 g/mol
Exact Mass249.13
IUPAC NameN-[(2-ethylpyrazol-3-yl)methyl]-4-fluoro-3-methoxyaniline
SMILESCCn1nccc1CNc1ccc(F)c(OC)c1
InChIInChI=1S/C13H16FN3O/c1-3-17-11(6-7-16-17)9-15-10-4-5-12(14)13(8-10)18-2/h4-8,15H,3,9H2,1-2H3
InChIKeyXGCRSRNHDIIJRE-UHFFFAOYSA-N
XLogP2.66
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2-ethylpyrazol-3-yl)methyl]-4-fluoro-3-methylaniline
CID 115777063
4-chloro-N-[(2-ethylpyrazol-3-yl)methyl]aniline
CID 115866130
N-[(2-ethylpyrazol-3-yl)methyl]-3-fluoroaniline
CID 19619281
N-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-4-fluoro-3-methoxyaniline
CID 114839285
N-[(2-ethylpyrazol-3-yl)methyl]-4-methyl-3-(trifluoromethyl)aniline
CID 115762717
4-fluoro-3-methoxy-N-(pyrimidin-2-ylmethyl)aniline
CID 114839278
3-bromo-N-[(2-ethylpyrazol-3-yl)methyl]-4-(trifluoromethoxy)aniline
CID 107336102
4-ethoxy-3-fluoro-N-[(2-propylpyrazol-3-yl)methyl]aniline
CID 114556079
3,4-dimethoxy-N-[(2-methylpyrazol-3-yl)methyl]aniline
CID 19619255
N-[(2-ethylpyrazol-3-yl)methyl]-4-(trifluoromethyl)aniline
CID 19619290
N-[(2-ethylpyrazol-3-yl)methyl]-2-methoxy-5-methylaniline
CID 19619277
4-chloro-N-[(2-ethylpyrazol-3-yl)methyl]-2,5-dimethoxyaniline
CID 115866170

Frequently Asked Questions

What is the IUPAC name of N-[(2-ethylpyrazol-3-yl)methyl]-4-fluoro-3-methoxyaniline?
The IUPAC name of N-[(2-ethylpyrazol-3-yl)methyl]-4-fluoro-3-methoxyaniline (CID 114838297) is N-[(2-ethylpyrazol-3-yl)methyl]-4-fluoro-3-methoxyaniline.
What is the SMILES notation for N-[(2-ethylpyrazol-3-yl)methyl]-4-fluoro-3-methoxyaniline?
The canonical SMILES for N-[(2-ethylpyrazol-3-yl)methyl]-4-fluoro-3-methoxyaniline is CCn1nccc1CNc1ccc(F)c(OC)c1.
What is the InChIKey of N-[(2-ethylpyrazol-3-yl)methyl]-4-fluoro-3-methoxyaniline?
The InChIKey is XGCRSRNHDIIJRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O/c1-3-17-11(6-7-16-17)9-15-10-4-5-12(14)13(8-10)18-2/h4-8,15H,3,9H2,1-2H3.
What are the key properties of N-[(2-ethylpyrazol-3-yl)methyl]-4-fluoro-3-methoxyaniline?
N-[(2-ethylpyrazol-3-yl)methyl]-4-fluoro-3-methoxyaniline has a molecular weight of 249.29 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-ethylpyrazol-3-yl)methyl]-4-fluoro-3-methoxyaniline is sourced from PubChem (CID 114838297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).