N-[(3-ethoxyphenyl)methyl]-N-[[3-ethyl-5-(4-ethylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl]propan-1-amine

C30H43N5O — CID 42690545

IUPACN-[(3-ethoxyphenyl)methyl]-N-[[3-ethyl-5-(4-ethylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl]propan-1-amine
SMILESCCCN(Cc1cccc(OCC)c1)Cc1c(CC)nn(-c2ccccc2)c1N1CCN(CC)CC1
InChIInChI=1S/C30H43N5O/c1-5-17-33(23-25-13-12-16-27(22-25)36-8-4)24-28-29(6-2)31-35(26-14-10-9-11-15-26)30(28)34-20-18-32(7-3)19-21-34/h9-16,22H,5-8,17-21,23-24H2,1-4H3
InChIKeyIXHIGWXWULQMEM-UHFFFAOYSA-N
MW489.71 g/mol
LogP5.39
Rot. Bonds12

About N-[(3-ethoxyphenyl)methyl]-N-[[3-ethyl-5-(4-ethylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl]propan-1-amine

N-[(3-ethoxyphenyl)methyl]-N-[[3-ethyl-5-(4-ethylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl]propan-1-amine (PubChem CID 42690545) has the molecular formula C30H43N5O and a molecular weight of 489.71 g/mol. Its IUPAC name is N-[(3-ethoxyphenyl)methyl]-N-[[3-ethyl-5-(4-ethylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(3-ethoxyphenyl)methyl]-N-[[3-ethyl-5-(4-ethylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl]propan-1-amine
PubChem CID42690545
Molecular FormulaC30H43N5O
Molecular Weight489.71 g/mol
Exact Mass489.35
IUPAC NameN-[(3-ethoxyphenyl)methyl]-N-[[3-ethyl-5-(4-ethylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl]propan-1-amine
SMILESCCCN(Cc1cccc(OCC)c1)Cc1c(CC)nn(-c2ccccc2)c1N1CCN(CC)CC1
InChIInChI=1S/C30H43N5O/c1-5-17-33(23-25-13-12-16-27(22-25)36-8-4)24-28-29(6-2)31-35(26-14-10-9-11-15-26)30(28)34-20-18-32(7-3)19-21-34/h9-16,22H,5-8,17-21,23-24H2,1-4H3
InChIKeyIXHIGWXWULQMEM-UHFFFAOYSA-N
XLogP5.39
TPSA36.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.71
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[[3-ethyl-5-(4-ethylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl-propylamino]methyl]benzene-1,2-diol
CID 42878180
N-[(3-chlorophenyl)methyl]-N-[[3-ethyl-5-(4-ethylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl]cyclopropanamine
CID 42690554
2-[[[3-ethyl-5-(4-ethylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]methyl]-6-methylphenol
CID 42878188
N-[[3-ethyl-5-(4-ethylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl]-N-(3-phenylpropyl)cyclopropanamine
CID 42690550
N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-propylpyrazol-4-yl]methyl]-N-[(5-methylthiophen-2-yl)methyl]propan-1-amine
CID 42878148
N-[[3-ethyl-5-(4-ethylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl]-N-(pyridin-2-ylmethyl)propan-2-amine
CID 42878167
N-[[3-ethyl-5-(4-ethylpiperazin-1-yl)-1-(4-fluorophenyl)pyrazol-4-yl]methyl]-N-(pyridin-2-ylmethyl)ethanamine
CID 42878090
N-[[3-ethyl-1-(3-methylphenyl)-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-[(2-methoxyphenyl)methyl]ethanamine
CID 42690493
(2S)-1-[benzyl-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl]amino]-3-ethoxypropan-2-ol
CID 93224322
N-[[1-(4-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-[(3-methoxyphenyl)methyl]ethanamine
CID 42690436
(2R)-1-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-propylamino]propan-2-ol
CID 93224361
N-[[1-(4-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(2-phenylethyl)propan-1-amine
CID 42878126

Frequently Asked Questions

What is the IUPAC name of N-[(3-ethoxyphenyl)methyl]-N-[[3-ethyl-5-(4-ethylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl]propan-1-amine?
The IUPAC name of N-[(3-ethoxyphenyl)methyl]-N-[[3-ethyl-5-(4-ethylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl]propan-1-amine (CID 42690545) is N-[(3-ethoxyphenyl)methyl]-N-[[3-ethyl-5-(4-ethylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[(3-ethoxyphenyl)methyl]-N-[[3-ethyl-5-(4-ethylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl]propan-1-amine?
The canonical SMILES for N-[(3-ethoxyphenyl)methyl]-N-[[3-ethyl-5-(4-ethylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl]propan-1-amine is CCCN(Cc1cccc(OCC)c1)Cc1c(CC)nn(-c2ccccc2)c1N1CCN(CC)CC1.
What is the InChIKey of N-[(3-ethoxyphenyl)methyl]-N-[[3-ethyl-5-(4-ethylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl]propan-1-amine?
The InChIKey is IXHIGWXWULQMEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43N5O/c1-5-17-33(23-25-13-12-16-27(22-25)36-8-4)24-28-29(6-2)31-35(26-14-10-9-11-15-26)30(28)34-20-18-32(7-3)19-21-34/h9-16,22H,5-8,17-21,23-24H2,1-4H3.
What are the key properties of N-[(3-ethoxyphenyl)methyl]-N-[[3-ethyl-5-(4-ethylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl]propan-1-amine?
N-[(3-ethoxyphenyl)methyl]-N-[[3-ethyl-5-(4-ethylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl]propan-1-amine has a molecular weight of 489.71 g/mol, XLogP of 5.39, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-ethoxyphenyl)methyl]-N-[[3-ethyl-5-(4-ethylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl]propan-1-amine is sourced from PubChem (CID 42690545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).