N-[[1-(4-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-[(3-methoxyphenyl)methyl]ethanamine

C26H34FN5O — CID 42690436

IUPACN-[[1-(4-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-[(3-methoxyphenyl)methyl]ethanamine
SMILESCCN(Cc1cccc(OC)c1)Cc1c(C)nn(-c2ccc(F)cc2)c1N1CCN(C)CC1
InChIInChI=1S/C26H34FN5O/c1-5-30(18-21-7-6-8-24(17-21)33-4)19-25-20(2)28-32(23-11-9-22(27)10-12-23)26(25)31-15-13-29(3)14-16-31/h6-12,17H,5,13-16,18-19H2,1-4H3
InChIKeyMEUDJLWIAUNWCB-UHFFFAOYSA-N
MW451.59 g/mol
LogP4.10
Rot. Bonds8

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

N-[[1-(4-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-[(3-methoxyphenyl)methyl]ethanamine (PubChem CID 42690436) has the molecular formula C26H34FN5O and a molecular weight of 451.59 g/mol. Its IUPAC name is N-[[1-(4-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-[(3-methoxyphenyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[[1-(4-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-[(3-methoxyphenyl)methyl]ethanamine
PubChem CID42690436
Molecular FormulaC26H34FN5O
Molecular Weight451.59 g/mol
Exact Mass451.27
IUPAC NameN-[[1-(4-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-[(3-methoxyphenyl)methyl]ethanamine
SMILESCCN(Cc1cccc(OC)c1)Cc1c(C)nn(-c2ccc(F)cc2)c1N1CCN(C)CC1
InChIInChI=1S/C26H34FN5O/c1-5-30(18-21-7-6-8-24(17-21)33-4)19-25-20(2)28-32(23-11-9-22(27)10-12-23)26(25)31-15-13-29(3)14-16-31/h6-12,17H,5,13-16,18-19H2,1-4H3
InChIKeyMEUDJLWIAUNWCB-UHFFFAOYSA-N
XLogP4.10
TPSA36.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.59
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(4-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-[(3-methoxyphenyl)methyl]ethanamine?
The IUPAC name of N-[[1-(4-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-[(3-methoxyphenyl)methyl]ethanamine (CID 42690436) is N-[[1-(4-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-[(3-methoxyphenyl)methyl]ethanamine.
What is the SMILES notation for N-[[1-(4-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-[(3-methoxyphenyl)methyl]ethanamine?
The canonical SMILES for N-[[1-(4-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-[(3-methoxyphenyl)methyl]ethanamine is CCN(Cc1cccc(OC)c1)Cc1c(C)nn(-c2ccc(F)cc2)c1N1CCN(C)CC1.
What is the InChIKey of N-[[1-(4-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-[(3-methoxyphenyl)methyl]ethanamine?
The InChIKey is MEUDJLWIAUNWCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34FN5O/c1-5-30(18-21-7-6-8-24(17-21)33-4)19-25-20(2)28-32(23-11-9-22(27)10-12-23)26(25)31-15-13-29(3)14-16-31/h6-12,17H,5,13-16,18-19H2,1-4H3.
What are the key properties of N-[[1-(4-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-[(3-methoxyphenyl)methyl]ethanamine?
N-[[1-(4-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-[(3-methoxyphenyl)methyl]ethanamine has a molecular weight of 451.59 g/mol, XLogP of 4.10, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(4-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-[(3-methoxyphenyl)methyl]ethanamine is sourced from PubChem (CID 42690436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).