1-[5-chloro-2-(3,5-difluorophenyl)-3-[1-(1-ethoxyethyl)pyrazol-4-yl]phenyl]ethanamine

C21H22ClF2N3O — CID 67969183

IUPAC1-[5-chloro-2-(3,5-difluorophenyl)-3-[1-(1-ethoxyethyl)pyrazol-4-yl]phenyl]ethanamine
SMILESCCOC(C)n1cc(-c2cc(Cl)cc(C(C)N)c2-c2cc(F)cc(F)c2)cn1
InChIInChI=1S/C21H22ClF2N3O/c1-4-28-13(3)27-11-15(10-26-27)20-8-16(22)7-19(12(2)25)21(20)14-5-17(23)9-18(24)6-14/h5-13H,4,25H2,1-3H3
InChIKeyDTIFLNWNNIWNIW-UHFFFAOYSA-N
MW405.88 g/mol
LogP5.72
Rot. Bonds6

About 1-[5-chloro-2-(3,5-difluorophenyl)-3-[1-(1-ethoxyethyl)pyrazol-4-yl]phenyl]ethanamine

1-[5-chloro-2-(3,5-difluorophenyl)-3-[1-(1-ethoxyethyl)pyrazol-4-yl]phenyl]ethanamine (PubChem CID 67969183) has the molecular formula C21H22ClF2N3O and a molecular weight of 405.88 g/mol. Its IUPAC name is 1-[5-chloro-2-(3,5-difluorophenyl)-3-[1-(1-ethoxyethyl)pyrazol-4-yl]phenyl]ethanamine.

Molecular Properties

Compound Name1-[5-chloro-2-(3,5-difluorophenyl)-3-[1-(1-ethoxyethyl)pyrazol-4-yl]phenyl]ethanamine
PubChem CID67969183
Molecular FormulaC21H22ClF2N3O
Molecular Weight405.88 g/mol
Exact Mass405.14
IUPAC Name1-[5-chloro-2-(3,5-difluorophenyl)-3-[1-(1-ethoxyethyl)pyrazol-4-yl]phenyl]ethanamine
SMILESCCOC(C)n1cc(-c2cc(Cl)cc(C(C)N)c2-c2cc(F)cc(F)c2)cn1
InChIInChI=1S/C21H22ClF2N3O/c1-4-28-13(3)27-11-15(10-26-27)20-8-16(22)7-19(12(2)25)21(20)14-5-17(23)9-18(24)6-14/h5-13H,4,25H2,1-3H3
InChIKeyDTIFLNWNNIWNIW-UHFFFAOYSA-N
XLogP5.72
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.88
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-2-(3,5-difluorophenyl)-3-[1-(1-ethoxyethyl)pyrazol-4-yl]phenyl]ethanamine?
The IUPAC name of 1-[5-chloro-2-(3,5-difluorophenyl)-3-[1-(1-ethoxyethyl)pyrazol-4-yl]phenyl]ethanamine (CID 67969183) is 1-[5-chloro-2-(3,5-difluorophenyl)-3-[1-(1-ethoxyethyl)pyrazol-4-yl]phenyl]ethanamine.
What is the SMILES notation for 1-[5-chloro-2-(3,5-difluorophenyl)-3-[1-(1-ethoxyethyl)pyrazol-4-yl]phenyl]ethanamine?
The canonical SMILES for 1-[5-chloro-2-(3,5-difluorophenyl)-3-[1-(1-ethoxyethyl)pyrazol-4-yl]phenyl]ethanamine is CCOC(C)n1cc(-c2cc(Cl)cc(C(C)N)c2-c2cc(F)cc(F)c2)cn1.
What is the InChIKey of 1-[5-chloro-2-(3,5-difluorophenyl)-3-[1-(1-ethoxyethyl)pyrazol-4-yl]phenyl]ethanamine?
The InChIKey is DTIFLNWNNIWNIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClF2N3O/c1-4-28-13(3)27-11-15(10-26-27)20-8-16(22)7-19(12(2)25)21(20)14-5-17(23)9-18(24)6-14/h5-13H,4,25H2,1-3H3.
What are the key properties of 1-[5-chloro-2-(3,5-difluorophenyl)-3-[1-(1-ethoxyethyl)pyrazol-4-yl]phenyl]ethanamine?
1-[5-chloro-2-(3,5-difluorophenyl)-3-[1-(1-ethoxyethyl)pyrazol-4-yl]phenyl]ethanamine has a molecular weight of 405.88 g/mol, XLogP of 5.72, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-2-(3,5-difluorophenyl)-3-[1-(1-ethoxyethyl)pyrazol-4-yl]phenyl]ethanamine is sourced from PubChem (CID 67969183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).