N-[(4-chloro-3-fluorophenyl)methyl]-1-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]ethanamine

C20H21ClFN3O — CID 45197794

IUPACN-[(4-chloro-3-fluorophenyl)methyl]-1-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]ethanamine
SMILESCOc1ccc(-n2ncc(C(C)NCc3ccc(Cl)c(F)c3)c2C)cc1
InChIInChI=1S/C20H21ClFN3O/c1-13(23-11-15-4-9-19(21)20(22)10-15)18-12-24-25(14(18)2)16-5-7-17(26-3)8-6-16/h4-10,12-13,23H,11H2,1-3H3
InChIKeyVJYFVQUSOZCRPV-UHFFFAOYSA-N
MW373.86 g/mol
LogP4.83
Rot. Bonds6

About N-[(4-chloro-3-fluorophenyl)methyl]-1-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]ethanamine

N-[(4-chloro-3-fluorophenyl)methyl]-1-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]ethanamine (PubChem CID 45197794) has the molecular formula C20H21ClFN3O and a molecular weight of 373.86 g/mol. Its IUPAC name is N-[(4-chloro-3-fluorophenyl)methyl]-1-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]ethanamine.

Molecular Properties

Compound NameN-[(4-chloro-3-fluorophenyl)methyl]-1-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]ethanamine
PubChem CID45197794
Molecular FormulaC20H21ClFN3O
Molecular Weight373.86 g/mol
Exact Mass373.14
IUPAC NameN-[(4-chloro-3-fluorophenyl)methyl]-1-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]ethanamine
SMILESCOc1ccc(-n2ncc(C(C)NCc3ccc(Cl)c(F)c3)c2C)cc1
InChIInChI=1S/C20H21ClFN3O/c1-13(23-11-15-4-9-19(21)20(22)10-15)18-12-24-25(14(18)2)16-5-7-17(26-3)8-6-16/h4-10,12-13,23H,11H2,1-3H3
InChIKeyVJYFVQUSOZCRPV-UHFFFAOYSA-N
XLogP4.83
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.86
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-3-fluorophenyl)methyl]-1-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]ethanamine?
The IUPAC name of N-[(4-chloro-3-fluorophenyl)methyl]-1-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]ethanamine (CID 45197794) is N-[(4-chloro-3-fluorophenyl)methyl]-1-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]ethanamine.
What is the SMILES notation for N-[(4-chloro-3-fluorophenyl)methyl]-1-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]ethanamine?
The canonical SMILES for N-[(4-chloro-3-fluorophenyl)methyl]-1-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]ethanamine is COc1ccc(-n2ncc(C(C)NCc3ccc(Cl)c(F)c3)c2C)cc1.
What is the InChIKey of N-[(4-chloro-3-fluorophenyl)methyl]-1-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]ethanamine?
The InChIKey is VJYFVQUSOZCRPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClFN3O/c1-13(23-11-15-4-9-19(21)20(22)10-15)18-12-24-25(14(18)2)16-5-7-17(26-3)8-6-16/h4-10,12-13,23H,11H2,1-3H3.
What are the key properties of N-[(4-chloro-3-fluorophenyl)methyl]-1-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]ethanamine?
N-[(4-chloro-3-fluorophenyl)methyl]-1-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]ethanamine has a molecular weight of 373.86 g/mol, XLogP of 4.83, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-3-fluorophenyl)methyl]-1-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]ethanamine is sourced from PubChem (CID 45197794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).