4-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one

C24H30N4O2 — CID 2113108

IUPAC4-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCCOc1ccccc1N1CCN(Cc2c(C)n(C)n(-c3ccccc3)c2=O)CC1
InChIInChI=1S/C24H30N4O2/c1-4-30-23-13-9-8-12-22(23)27-16-14-26(15-17-27)18-21-19(2)25(3)28(24(21)29)20-10-6-5-7-11-20/h5-13H,4,14-18H2,1-3H3
InChIKeyYRDQATRFFKTCFA-UHFFFAOYSA-N
MW406.53 g/mol
LogP3.21
Rot. Bonds6

About 4-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one

4-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one (PubChem CID 2113108) has the molecular formula C24H30N4O2 and a molecular weight of 406.53 g/mol. Its IUPAC name is 4-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name4-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
PubChem CID2113108
Molecular FormulaC24H30N4O2
Molecular Weight406.53 g/mol
Exact Mass406.24
IUPAC Name4-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCCOc1ccccc1N1CCN(Cc2c(C)n(C)n(-c3ccccc3)c2=O)CC1
InChIInChI=1S/C24H30N4O2/c1-4-30-23-13-9-8-12-22(23)27-16-14-26(15-17-27)18-21-19(2)25(3)28(24(21)29)20-10-6-5-7-11-20/h5-13H,4,14-18H2,1-3H3
InChIKeyYRDQATRFFKTCFA-UHFFFAOYSA-N
XLogP3.21
TPSA42.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 23962263
1,5-dimethyl-2-phenyl-4-(piperidin-1-ylmethyl)pyrazol-3-one
CID 11507500
4-[[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 2108028
4-[[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 50963780
4-[4-(2-ethoxyphenyl)piperazin-1-yl]butanoic acid
CID 119134368
1-(2-ethoxyphenyl)-4-[(2-phenylphenyl)methyl]piperazine
CID 71678171
1-(2-ethoxyphenyl)-4-[(2-methoxynaphthalen-1-yl)methyl]piperazine
CID 1376192
4-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]phenol
CID 754014
4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-6-methyl-1-(2-methylphenyl)piperazin-2-one
CID 45191932
2-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]propyl]isoindole-1,3-dione
CID 33055181
2-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-6-methoxy-4-methylphenol
CID 71944651
2-[(3S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]pyrrolidin-3-yl]benzoic acid
CID 95709411

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The IUPAC name of 4-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one (CID 2113108) is 4-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one.
What is the SMILES notation for 4-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The canonical SMILES for 4-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one is CCOc1ccccc1N1CCN(Cc2c(C)n(C)n(-c3ccccc3)c2=O)CC1.
What is the InChIKey of 4-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The InChIKey is YRDQATRFFKTCFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O2/c1-4-30-23-13-9-8-12-22(23)27-16-14-26(15-17-27)18-21-19(2)25(3)28(24(21)29)20-10-6-5-7-11-20/h5-13H,4,14-18H2,1-3H3.
What are the key properties of 4-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one?
4-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one has a molecular weight of 406.53 g/mol, XLogP of 3.21, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 2113108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).