1-(2,5-dimethoxyphenyl)-N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]ethanamine

C20H22FN3O2 — CID 46988173

IUPAC1-(2,5-dimethoxyphenyl)-N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]ethanamine
SMILESCOc1ccc(OC)c(C(C)NCc2cn[nH]c2-c2ccc(F)cc2)c1
InChIInChI=1S/C20H22FN3O2/c1-13(18-10-17(25-2)8-9-19(18)26-3)22-11-15-12-23-24-20(15)14-4-6-16(21)7-5-14/h4-10,12-13,22H,11H2,1-3H3,(H,23,24)
InChIKeyMNQWFOJVSUUBFO-UHFFFAOYSA-N
MW355.41 g/mol
LogP4.08
Rot. Bonds7

About 1-(2,5-dimethoxyphenyl)-N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]ethanamine

1-(2,5-dimethoxyphenyl)-N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]ethanamine (PubChem CID 46988173) has the molecular formula C20H22FN3O2 and a molecular weight of 355.41 g/mol. Its IUPAC name is 1-(2,5-dimethoxyphenyl)-N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]ethanamine.

Molecular Properties

Compound Name1-(2,5-dimethoxyphenyl)-N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]ethanamine
PubChem CID46988173
Molecular FormulaC20H22FN3O2
Molecular Weight355.41 g/mol
Exact Mass355.17
IUPAC Name1-(2,5-dimethoxyphenyl)-N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]ethanamine
SMILESCOc1ccc(OC)c(C(C)NCc2cn[nH]c2-c2ccc(F)cc2)c1
InChIInChI=1S/C20H22FN3O2/c1-13(18-10-17(25-2)8-9-19(18)26-3)22-11-15-12-23-24-20(15)14-4-6-16(21)7-5-14/h4-10,12-13,22H,11H2,1-3H3,(H,23,24)
InChIKeyMNQWFOJVSUUBFO-UHFFFAOYSA-N
XLogP4.08
TPSA59.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.41
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethoxyphenyl)-N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]ethanamine?
The IUPAC name of 1-(2,5-dimethoxyphenyl)-N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]ethanamine (CID 46988173) is 1-(2,5-dimethoxyphenyl)-N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]ethanamine.
What is the SMILES notation for 1-(2,5-dimethoxyphenyl)-N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]ethanamine?
The canonical SMILES for 1-(2,5-dimethoxyphenyl)-N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]ethanamine is COc1ccc(OC)c(C(C)NCc2cn[nH]c2-c2ccc(F)cc2)c1.
What is the InChIKey of 1-(2,5-dimethoxyphenyl)-N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]ethanamine?
The InChIKey is MNQWFOJVSUUBFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O2/c1-13(18-10-17(25-2)8-9-19(18)26-3)22-11-15-12-23-24-20(15)14-4-6-16(21)7-5-14/h4-10,12-13,22H,11H2,1-3H3,(H,23,24).
What are the key properties of 1-(2,5-dimethoxyphenyl)-N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]ethanamine?
1-(2,5-dimethoxyphenyl)-N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]ethanamine has a molecular weight of 355.41 g/mol, XLogP of 4.08, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethoxyphenyl)-N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]ethanamine is sourced from PubChem (CID 46988173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).