4-fluoro-2-methoxy-N-[2-(1-methylpyrazol-4-yl)ethyl]aniline

C13H16FN3O — CID 113240613

IUPAC4-fluoro-2-methoxy-N-[2-(1-methylpyrazol-4-yl)ethyl]aniline
SMILESCOc1cc(F)ccc1NCCc1cnn(C)c1
InChIInChI=1S/C13H16FN3O/c1-17-9-10(8-16-17)5-6-15-12-4-3-11(14)7-13(12)18-2/h3-4,7-9,15H,5-6H2,1-2H3
InChIKeyRYQLBMKHBOVMLD-UHFFFAOYSA-N
MW249.29 g/mol
LogP2.22
Rot. Bonds5

About 4-fluoro-2-methoxy-N-[2-(1-methylpyrazol-4-yl)ethyl]aniline

4-fluoro-2-methoxy-N-[2-(1-methylpyrazol-4-yl)ethyl]aniline (PubChem CID 113240613) has the molecular formula C13H16FN3O and a molecular weight of 249.29 g/mol. Its IUPAC name is 4-fluoro-2-methoxy-N-[2-(1-methylpyrazol-4-yl)ethyl]aniline.

Molecular Properties

Compound Name4-fluoro-2-methoxy-N-[2-(1-methylpyrazol-4-yl)ethyl]aniline
PubChem CID113240613
Molecular FormulaC13H16FN3O
Molecular Weight249.29 g/mol
Exact Mass249.13
IUPAC Name4-fluoro-2-methoxy-N-[2-(1-methylpyrazol-4-yl)ethyl]aniline
SMILESCOc1cc(F)ccc1NCCc1cnn(C)c1
InChIInChI=1S/C13H16FN3O/c1-17-9-10(8-16-17)5-6-15-12-4-3-11(14)7-13(12)18-2/h3-4,7-9,15H,5-6H2,1-2H3
InChIKeyRYQLBMKHBOVMLD-UHFFFAOYSA-N
XLogP2.22
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 ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-fluoro-2-iodo-N-[2-(1-methylpyrazol-4-yl)ethyl]aniline
CID 103734755
3-methoxy-1-N-[2-(1-methylpyrazol-4-yl)ethyl]benzene-1,2-diamine
CID 113392755
4-fluoro-N-[2-(1-methylpyrazol-4-yl)ethyl]-2-(trifluoromethylsulfonyl)aniline
CID 133283529
4,5-dimethoxy-2-N-[2-(1-methylpyrazol-4-yl)ethyl]benzene-1,2-diamine
CID 83007960
4-bromo-2-fluoro-N-[2-(1-methylpyrazol-4-yl)ethyl]aniline
CID 103688584
5-fluoro-N-[2-(1-methylpyrazol-4-yl)ethyl]pyridin-2-amine
CID 80689197
4-fluoro-2-methoxy-N-(2-pyrazol-1-ylethyl)aniline
CID 54968374
2,3-difluoro-4-[2-(1-methylpyrazol-4-yl)ethylamino]benzoic acid
CID 80688629
4-methyl-1-N-[2-(1-methylpyrazol-4-yl)ethyl]benzene-1,2-diamine
CID 80681002
N-[(2,5-dimethoxyphenyl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine
CID 112730063
N-[(4-fluorophenyl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine
CID 112730059
4-(difluoromethoxy)-5-fluoro-2-N-[2-(1-methylpyrazol-4-yl)ethyl]benzene-1,2-diamine
CID 80684851

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-methoxy-N-[2-(1-methylpyrazol-4-yl)ethyl]aniline?
The IUPAC name of 4-fluoro-2-methoxy-N-[2-(1-methylpyrazol-4-yl)ethyl]aniline (CID 113240613) is 4-fluoro-2-methoxy-N-[2-(1-methylpyrazol-4-yl)ethyl]aniline.
What is the SMILES notation for 4-fluoro-2-methoxy-N-[2-(1-methylpyrazol-4-yl)ethyl]aniline?
The canonical SMILES for 4-fluoro-2-methoxy-N-[2-(1-methylpyrazol-4-yl)ethyl]aniline is COc1cc(F)ccc1NCCc1cnn(C)c1.
What is the InChIKey of 4-fluoro-2-methoxy-N-[2-(1-methylpyrazol-4-yl)ethyl]aniline?
The InChIKey is RYQLBMKHBOVMLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O/c1-17-9-10(8-16-17)5-6-15-12-4-3-11(14)7-13(12)18-2/h3-4,7-9,15H,5-6H2,1-2H3.
What are the key properties of 4-fluoro-2-methoxy-N-[2-(1-methylpyrazol-4-yl)ethyl]aniline?
4-fluoro-2-methoxy-N-[2-(1-methylpyrazol-4-yl)ethyl]aniline has a molecular weight of 249.29 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-methoxy-N-[2-(1-methylpyrazol-4-yl)ethyl]aniline is sourced from PubChem (CID 113240613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).