1-(4-chlorophenyl)-N-[[5-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]ethanamine

C19H19ClFN3O — CID 45187755

IUPAC1-(4-chlorophenyl)-N-[[5-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]ethanamine
SMILESCOc1ccc(-c2[nH]ncc2CNC(C)c2ccc(Cl)cc2)c(F)c1
InChIInChI=1S/C19H19ClFN3O/c1-12(13-3-5-15(20)6-4-13)22-10-14-11-23-24-19(14)17-8-7-16(25-2)9-18(17)21/h3-9,11-12,22H,10H2,1-2H3,(H,23,24)
InChIKeyJMCKUBPGFBGJCH-UHFFFAOYSA-N
MW359.83 g/mol
LogP4.73
Rot. Bonds6

About 1-(4-chlorophenyl)-N-[[5-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]ethanamine

1-(4-chlorophenyl)-N-[[5-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]ethanamine (PubChem CID 45187755) has the molecular formula C19H19ClFN3O and a molecular weight of 359.83 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-N-[[5-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]ethanamine.

Molecular Properties

Compound Name1-(4-chlorophenyl)-N-[[5-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]ethanamine
PubChem CID45187755
Molecular FormulaC19H19ClFN3O
Molecular Weight359.83 g/mol
Exact Mass359.12
IUPAC Name1-(4-chlorophenyl)-N-[[5-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]ethanamine
SMILESCOc1ccc(-c2[nH]ncc2CNC(C)c2ccc(Cl)cc2)c(F)c1
InChIInChI=1S/C19H19ClFN3O/c1-12(13-3-5-15(20)6-4-13)22-10-14-11-23-24-19(14)17-8-7-16(25-2)9-18(17)21/h3-9,11-12,22H,10H2,1-2H3,(H,23,24)
InChIKeyJMCKUBPGFBGJCH-UHFFFAOYSA-N
XLogP4.73
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.83
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-N-[[5-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]ethanamine?
The IUPAC name of 1-(4-chlorophenyl)-N-[[5-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]ethanamine (CID 45187755) is 1-(4-chlorophenyl)-N-[[5-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]ethanamine.
What is the SMILES notation for 1-(4-chlorophenyl)-N-[[5-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]ethanamine?
The canonical SMILES for 1-(4-chlorophenyl)-N-[[5-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]ethanamine is COc1ccc(-c2[nH]ncc2CNC(C)c2ccc(Cl)cc2)c(F)c1.
What is the InChIKey of 1-(4-chlorophenyl)-N-[[5-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]ethanamine?
The InChIKey is JMCKUBPGFBGJCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClFN3O/c1-12(13-3-5-15(20)6-4-13)22-10-14-11-23-24-19(14)17-8-7-16(25-2)9-18(17)21/h3-9,11-12,22H,10H2,1-2H3,(H,23,24).
What are the key properties of 1-(4-chlorophenyl)-N-[[5-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]ethanamine?
1-(4-chlorophenyl)-N-[[5-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]ethanamine has a molecular weight of 359.83 g/mol, XLogP of 4.73, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-N-[[5-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]ethanamine is sourced from PubChem (CID 45187755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).