1-(3-fluoro-4-methoxyphenyl)-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]ethanamine

C16H22FN3O2 — CID 51104803

IUPAC1-(3-fluoro-4-methoxyphenyl)-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]ethanamine
SMILESCOc1ccc(C(C)NCc2c(C)nn(C)c2OC)cc1F
InChIInChI=1S/C16H22FN3O2/c1-10(12-6-7-15(21-4)14(17)8-12)18-9-13-11(2)19-20(3)16(13)22-5/h6-8,10,18H,9H2,1-5H3
InChIKeyZHNUCTOLBKNCME-UHFFFAOYSA-N
MW307.37 g/mol
LogP2.74
Rot. Bonds6

About 1-(3-fluoro-4-methoxyphenyl)-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]ethanamine

1-(3-fluoro-4-methoxyphenyl)-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]ethanamine (PubChem CID 51104803) has the molecular formula C16H22FN3O2 and a molecular weight of 307.37 g/mol. Its IUPAC name is 1-(3-fluoro-4-methoxyphenyl)-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]ethanamine.

Molecular Properties

Compound Name1-(3-fluoro-4-methoxyphenyl)-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]ethanamine
PubChem CID51104803
Molecular FormulaC16H22FN3O2
Molecular Weight307.37 g/mol
Exact Mass307.17
IUPAC Name1-(3-fluoro-4-methoxyphenyl)-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]ethanamine
SMILESCOc1ccc(C(C)NCc2c(C)nn(C)c2OC)cc1F
InChIInChI=1S/C16H22FN3O2/c1-10(12-6-7-15(21-4)14(17)8-12)18-9-13-11(2)19-20(3)16(13)22-5/h6-8,10,18H,9H2,1-5H3
InChIKeyZHNUCTOLBKNCME-UHFFFAOYSA-N
XLogP2.74
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1S)-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-1-(3-methoxyphenyl)ethanamine
CID 104860852
(1S)-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-1-pyridin-4-ylethanamine
CID 104860868
(1R)-1-(2-fluorophenyl)-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]ethanamine
CID 104860855
1-[(1R)-1-(3-fluoro-4-methylphenyl)ethyl]-3-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]urea
CID 97308356
(1S)-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-1-(4-morpholin-4-ylphenyl)ethanamine
CID 94816988
(1R)-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine
CID 94813974
6-[(1R)-1-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methylamino]ethyl]-3,4-dihydro-1H-quinolin-2-one
CID 52534243
1-(3-fluoro-4-methoxyphenyl)-N-(2-methylsulfanylethyl)ethanamine
CID 60697209
1-(3-fluoro-4-methoxyphenyl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]ethanamine
CID 63279811
1-(3-fluoro-4-methoxyphenyl)-N-[(1-methylpyrazol-4-yl)methyl]ethanamine
CID 43225826
(1R)-1-(4-fluorophenyl)-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-2,2-dimethylpropan-1-amine
CID 94815102
2-[[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]amino]ethanol
CID 29039036

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-4-methoxyphenyl)-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]ethanamine?
The IUPAC name of 1-(3-fluoro-4-methoxyphenyl)-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]ethanamine (CID 51104803) is 1-(3-fluoro-4-methoxyphenyl)-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]ethanamine.
What is the SMILES notation for 1-(3-fluoro-4-methoxyphenyl)-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]ethanamine?
The canonical SMILES for 1-(3-fluoro-4-methoxyphenyl)-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]ethanamine is COc1ccc(C(C)NCc2c(C)nn(C)c2OC)cc1F.
What is the InChIKey of 1-(3-fluoro-4-methoxyphenyl)-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]ethanamine?
The InChIKey is ZHNUCTOLBKNCME-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN3O2/c1-10(12-6-7-15(21-4)14(17)8-12)18-9-13-11(2)19-20(3)16(13)22-5/h6-8,10,18H,9H2,1-5H3.
What are the key properties of 1-(3-fluoro-4-methoxyphenyl)-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]ethanamine?
1-(3-fluoro-4-methoxyphenyl)-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]ethanamine has a molecular weight of 307.37 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-4-methoxyphenyl)-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]ethanamine is sourced from PubChem (CID 51104803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).