N-[[3-ethyl-1-(3-methylphenyl)-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-[(2-methoxyphenyl)methyl]ethanamine

C28H39N5O — CID 42690493

IUPACN-[[3-ethyl-1-(3-methylphenyl)-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-[(2-methoxyphenyl)methyl]ethanamine
SMILESCCc1nn(-c2cccc(C)c2)c(N2CCN(C)CC2)c1CN(CC)Cc1ccccc1OC
InChIInChI=1S/C28H39N5O/c1-6-26-25(21-31(7-2)20-23-12-8-9-14-27(23)34-5)28(32-17-15-30(4)16-18-32)33(29-26)24-13-10-11-22(3)19-24/h8-14,19H,6-7,15-18,20-21H2,1-5H3
InChIKeyWEDVFUVZKHNDGJ-UHFFFAOYSA-N
MW461.65 g/mol
LogP4.53
Rot. Bonds9

About N-[[3-ethyl-1-(3-methylphenyl)-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-[(2-methoxyphenyl)methyl]ethanamine

N-[[3-ethyl-1-(3-methylphenyl)-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-[(2-methoxyphenyl)methyl]ethanamine (PubChem CID 42690493) has the molecular formula C28H39N5O and a molecular weight of 461.65 g/mol. Its IUPAC name is N-[[3-ethyl-1-(3-methylphenyl)-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-[(2-methoxyphenyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[[3-ethyl-1-(3-methylphenyl)-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-[(2-methoxyphenyl)methyl]ethanamine
PubChem CID42690493
Molecular FormulaC28H39N5O
Molecular Weight461.65 g/mol
Exact Mass461.32
IUPAC NameN-[[3-ethyl-1-(3-methylphenyl)-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-[(2-methoxyphenyl)methyl]ethanamine
SMILESCCc1nn(-c2cccc(C)c2)c(N2CCN(C)CC2)c1CN(CC)Cc1ccccc1OC
InChIInChI=1S/C28H39N5O/c1-6-26-25(21-31(7-2)20-23-12-8-9-14-27(23)34-5)28(32-17-15-30(4)16-18-32)33(29-26)24-13-10-11-22(3)19-24/h8-14,19H,6-7,15-18,20-21H2,1-5H3
InChIKeyWEDVFUVZKHNDGJ-UHFFFAOYSA-N
XLogP4.53
TPSA36.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.65
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[3-ethyl-1-(3-methylphenyl)-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]cyclopropanamine
CID 42689956
N-[[1-(4-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-[(3-methoxyphenyl)methyl]ethanamine
CID 42690436
2-[[[3-ethyl-5-(4-ethylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]methyl]-6-methylphenol
CID 42878188
N-[(3-ethoxyphenyl)methyl]-N-[[3-ethyl-5-(4-ethylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl]propan-1-amine
CID 42690545
N-[[3-ethyl-5-(4-ethylpiperazin-1-yl)-1-(4-fluorophenyl)pyrazol-4-yl]methyl]-N-(pyridin-2-ylmethyl)ethanamine
CID 42878090
N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]propan-1-amine
CID 46080849
4-[[[3-ethyl-5-(4-ethylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl-propylamino]methyl]benzene-1,2-diol
CID 42878180
N-[[3-ethyl-1-(2-methylphenyl)-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]butan-2-amine
CID 42689953
N-[[3-ethyl-1-(4-fluorophenyl)-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-2-methoxyethanamine
CID 42689954
N-[(3-chlorophenyl)methyl]-N-[[3-ethyl-5-(4-ethylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl]cyclopropanamine
CID 42690554
N-[(2,5-dimethylphenyl)methyl]-N-[[1-(4-methoxyphenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]cyclopropanamine
CID 42878213
1-methyl-4-(3-methylphenyl)-1,4-diazepane
CID 118420862

Frequently Asked Questions

What is the IUPAC name of N-[[3-ethyl-1-(3-methylphenyl)-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-[(2-methoxyphenyl)methyl]ethanamine?
The IUPAC name of N-[[3-ethyl-1-(3-methylphenyl)-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-[(2-methoxyphenyl)methyl]ethanamine (CID 42690493) is N-[[3-ethyl-1-(3-methylphenyl)-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-[(2-methoxyphenyl)methyl]ethanamine.
What is the SMILES notation for N-[[3-ethyl-1-(3-methylphenyl)-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-[(2-methoxyphenyl)methyl]ethanamine?
The canonical SMILES for N-[[3-ethyl-1-(3-methylphenyl)-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-[(2-methoxyphenyl)methyl]ethanamine is CCc1nn(-c2cccc(C)c2)c(N2CCN(C)CC2)c1CN(CC)Cc1ccccc1OC.
What is the InChIKey of N-[[3-ethyl-1-(3-methylphenyl)-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-[(2-methoxyphenyl)methyl]ethanamine?
The InChIKey is WEDVFUVZKHNDGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N5O/c1-6-26-25(21-31(7-2)20-23-12-8-9-14-27(23)34-5)28(32-17-15-30(4)16-18-32)33(29-26)24-13-10-11-22(3)19-24/h8-14,19H,6-7,15-18,20-21H2,1-5H3.
What are the key properties of N-[[3-ethyl-1-(3-methylphenyl)-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-[(2-methoxyphenyl)methyl]ethanamine?
N-[[3-ethyl-1-(3-methylphenyl)-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-[(2-methoxyphenyl)methyl]ethanamine has a molecular weight of 461.65 g/mol, XLogP of 4.53, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-ethyl-1-(3-methylphenyl)-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-[(2-methoxyphenyl)methyl]ethanamine is sourced from PubChem (CID 42690493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).