2-[3-chloro-5-[1-(1-ethoxyethyl)pyrazol-4-yl]-2-fluoro-4-methyl-6-phenylphenyl]ethanamine

C22H25ClFN3O — CID 88542242

IUPAC2-[3-chloro-5-[1-(1-ethoxyethyl)pyrazol-4-yl]-2-fluoro-4-methyl-6-phenylphenyl]ethanamine
SMILESCCOC(C)n1cc(-c2c(C)c(Cl)c(F)c(CCN)c2-c2ccccc2)cn1
InChIInChI=1S/C22H25ClFN3O/c1-4-28-15(3)27-13-17(12-26-27)19-14(2)21(23)22(24)18(10-11-25)20(19)16-8-6-5-7-9-16/h5-9,12-13,15H,4,10-11,25H2,1-3H3
InChIKeyDQWGWFOSQZOCEZ-UHFFFAOYSA-N
MW401.91 g/mol
LogP5.37
Rot. Bonds7

About 2-[3-chloro-5-[1-(1-ethoxyethyl)pyrazol-4-yl]-2-fluoro-4-methyl-6-phenylphenyl]ethanamine

2-[3-chloro-5-[1-(1-ethoxyethyl)pyrazol-4-yl]-2-fluoro-4-methyl-6-phenylphenyl]ethanamine (PubChem CID 88542242) has the molecular formula C22H25ClFN3O and a molecular weight of 401.91 g/mol. Its IUPAC name is 2-[3-chloro-5-[1-(1-ethoxyethyl)pyrazol-4-yl]-2-fluoro-4-methyl-6-phenylphenyl]ethanamine.

Molecular Properties

Compound Name2-[3-chloro-5-[1-(1-ethoxyethyl)pyrazol-4-yl]-2-fluoro-4-methyl-6-phenylphenyl]ethanamine
PubChem CID88542242
Molecular FormulaC22H25ClFN3O
Molecular Weight401.91 g/mol
Exact Mass401.17
IUPAC Name2-[3-chloro-5-[1-(1-ethoxyethyl)pyrazol-4-yl]-2-fluoro-4-methyl-6-phenylphenyl]ethanamine
SMILESCCOC(C)n1cc(-c2c(C)c(Cl)c(F)c(CCN)c2-c2ccccc2)cn1
InChIInChI=1S/C22H25ClFN3O/c1-4-28-15(3)27-13-17(12-26-27)19-14(2)21(23)22(24)18(10-11-25)20(19)16-8-6-5-7-9-16/h5-9,12-13,15H,4,10-11,25H2,1-3H3
InChIKeyDQWGWFOSQZOCEZ-UHFFFAOYSA-N
XLogP5.37
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.91
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-5-[1-(1-ethoxyethyl)pyrazol-4-yl]-2-fluoro-4-methyl-6-phenylphenyl]ethanamine?
The IUPAC name of 2-[3-chloro-5-[1-(1-ethoxyethyl)pyrazol-4-yl]-2-fluoro-4-methyl-6-phenylphenyl]ethanamine (CID 88542242) is 2-[3-chloro-5-[1-(1-ethoxyethyl)pyrazol-4-yl]-2-fluoro-4-methyl-6-phenylphenyl]ethanamine.
What is the SMILES notation for 2-[3-chloro-5-[1-(1-ethoxyethyl)pyrazol-4-yl]-2-fluoro-4-methyl-6-phenylphenyl]ethanamine?
The canonical SMILES for 2-[3-chloro-5-[1-(1-ethoxyethyl)pyrazol-4-yl]-2-fluoro-4-methyl-6-phenylphenyl]ethanamine is CCOC(C)n1cc(-c2c(C)c(Cl)c(F)c(CCN)c2-c2ccccc2)cn1.
What is the InChIKey of 2-[3-chloro-5-[1-(1-ethoxyethyl)pyrazol-4-yl]-2-fluoro-4-methyl-6-phenylphenyl]ethanamine?
The InChIKey is DQWGWFOSQZOCEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClFN3O/c1-4-28-15(3)27-13-17(12-26-27)19-14(2)21(23)22(24)18(10-11-25)20(19)16-8-6-5-7-9-16/h5-9,12-13,15H,4,10-11,25H2,1-3H3.
What are the key properties of 2-[3-chloro-5-[1-(1-ethoxyethyl)pyrazol-4-yl]-2-fluoro-4-methyl-6-phenylphenyl]ethanamine?
2-[3-chloro-5-[1-(1-ethoxyethyl)pyrazol-4-yl]-2-fluoro-4-methyl-6-phenylphenyl]ethanamine has a molecular weight of 401.91 g/mol, XLogP of 5.37, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-5-[1-(1-ethoxyethyl)pyrazol-4-yl]-2-fluoro-4-methyl-6-phenylphenyl]ethanamine is sourced from PubChem (CID 88542242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).