(3S)-1-ethyl-3-[(4-pyridin-4-ylphenyl)methyl]-4-[2-(3,4,5-trimethylpyrazol-1-yl)acetyl]piperazin-2-one

C26H31N5O2 — CID 124949396

IUPAC(3S)-1-ethyl-3-[(4-pyridin-4-ylphenyl)methyl]-4-[2-(3,4,5-trimethylpyrazol-1-yl)acetyl]piperazin-2-one
SMILESCCN1CCN(C(=O)Cn2nc(C)c(C)c2C)[C@@H](Cc2ccc(-c3ccncc3)cc2)C1=O
InChIInChI=1S/C26H31N5O2/c1-5-29-14-15-30(25(32)17-31-20(4)18(2)19(3)28-31)24(26(29)33)16-21-6-8-22(9-7-21)23-10-12-27-13-11-23/h6-13,24H,5,14-17H2,1-4H3/t24-/m0/s1
InChIKeyCTSNXYONHRJDOQ-DEOSSOPVSA-N
MW445.57 g/mol
LogP3.17
Rot. Bonds6

About (3S)-1-ethyl-3-[(4-pyridin-4-ylphenyl)methyl]-4-[2-(3,4,5-trimethylpyrazol-1-yl)acetyl]piperazin-2-one

(3S)-1-ethyl-3-[(4-pyridin-4-ylphenyl)methyl]-4-[2-(3,4,5-trimethylpyrazol-1-yl)acetyl]piperazin-2-one (PubChem CID 124949396) has the molecular formula C26H31N5O2 and a molecular weight of 445.57 g/mol. Its IUPAC name is (3S)-1-ethyl-3-[(4-pyridin-4-ylphenyl)methyl]-4-[2-(3,4,5-trimethylpyrazol-1-yl)acetyl]piperazin-2-one.

Molecular Properties

Compound Name(3S)-1-ethyl-3-[(4-pyridin-4-ylphenyl)methyl]-4-[2-(3,4,5-trimethylpyrazol-1-yl)acetyl]piperazin-2-one
PubChem CID124949396
Molecular FormulaC26H31N5O2
Molecular Weight445.57 g/mol
Exact Mass445.25
IUPAC Name(3S)-1-ethyl-3-[(4-pyridin-4-ylphenyl)methyl]-4-[2-(3,4,5-trimethylpyrazol-1-yl)acetyl]piperazin-2-one
SMILESCCN1CCN(C(=O)Cn2nc(C)c(C)c2C)[C@@H](Cc2ccc(-c3ccncc3)cc2)C1=O
InChIInChI=1S/C26H31N5O2/c1-5-29-14-15-30(25(32)17-31-20(4)18(2)19(3)28-31)24(26(29)33)16-21-6-8-22(9-7-21)23-10-12-27-13-11-23/h6-13,24H,5,14-17H2,1-4H3/t24-/m0/s1
InChIKeyCTSNXYONHRJDOQ-DEOSSOPVSA-N
XLogP3.17
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

(3S)-1-ethyl-4-[2-(4-propan-2-yltriazol-1-yl)acetyl]-3-[(4-pyridin-4-ylphenyl)methyl]piperazin-2-one
CID 95812143
4-butanoyl-1-propyl-3-[(4-pyridin-4-ylphenyl)methyl]piperazin-2-one
CID 110250558
3-benzyl-4-[2-(3,4,5-trimethylpyrazol-1-yl)acetyl]piperazin-2-one
CID 74241317
1-ethyl-4-[2-(4-methoxyphenyl)acetyl]-3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one
CID 110250576
(3R)-4-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]-1-prop-2-enyl-3-[(4-thiophen-2-ylphenyl)methyl]piperazin-2-one
CID 124941626
(3S)-1-ethyl-3-[[4-(3-methoxyphenyl)phenyl]methyl]-4-[2-(2-oxopyrrolidin-1-yl)acetyl]piperazin-2-one
CID 95811765
1-ethyl-4-[2-(3-methoxyphenyl)acetyl]-3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one
CID 110250573
(3S)-1-ethyl-4-(2-methoxyacetyl)-3-[[4-(3-methoxyphenyl)phenyl]methyl]piperazin-2-one
CID 95811759
(3R)-4-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-1-propyl-3-[(4-pyridin-4-ylphenyl)methyl]piperazin-2-one
CID 124985501
(3R)-4-(cyclobutanecarbonyl)-1-prop-2-enyl-3-[(4-pyridin-4-ylphenyl)methyl]piperazin-2-one
CID 124968372
(3S)-4-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-1-prop-2-enyl-3-[(4-pyridin-4-ylphenyl)methyl]piperazin-2-one
CID 124953858
(3R)-4-[(2S)-2-methyl-3-pyrazol-1-ylpropanoyl]-1-propyl-3-[(4-pyridin-4-ylphenyl)methyl]piperazin-2-one
CID 124973738

Frequently Asked Questions

What is the IUPAC name of (3S)-1-ethyl-3-[(4-pyridin-4-ylphenyl)methyl]-4-[2-(3,4,5-trimethylpyrazol-1-yl)acetyl]piperazin-2-one?
The IUPAC name of (3S)-1-ethyl-3-[(4-pyridin-4-ylphenyl)methyl]-4-[2-(3,4,5-trimethylpyrazol-1-yl)acetyl]piperazin-2-one (CID 124949396) is (3S)-1-ethyl-3-[(4-pyridin-4-ylphenyl)methyl]-4-[2-(3,4,5-trimethylpyrazol-1-yl)acetyl]piperazin-2-one.
What is the SMILES notation for (3S)-1-ethyl-3-[(4-pyridin-4-ylphenyl)methyl]-4-[2-(3,4,5-trimethylpyrazol-1-yl)acetyl]piperazin-2-one?
The canonical SMILES for (3S)-1-ethyl-3-[(4-pyridin-4-ylphenyl)methyl]-4-[2-(3,4,5-trimethylpyrazol-1-yl)acetyl]piperazin-2-one is CCN1CCN(C(=O)Cn2nc(C)c(C)c2C)[C@@H](Cc2ccc(-c3ccncc3)cc2)C1=O.
What is the InChIKey of (3S)-1-ethyl-3-[(4-pyridin-4-ylphenyl)methyl]-4-[2-(3,4,5-trimethylpyrazol-1-yl)acetyl]piperazin-2-one?
The InChIKey is CTSNXYONHRJDOQ-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H31N5O2/c1-5-29-14-15-30(25(32)17-31-20(4)18(2)19(3)28-31)24(26(29)33)16-21-6-8-22(9-7-21)23-10-12-27-13-11-23/h6-13,24H,5,14-17H2,1-4H3/t24-/m0/s1.
What are the key properties of (3S)-1-ethyl-3-[(4-pyridin-4-ylphenyl)methyl]-4-[2-(3,4,5-trimethylpyrazol-1-yl)acetyl]piperazin-2-one?
(3S)-1-ethyl-3-[(4-pyridin-4-ylphenyl)methyl]-4-[2-(3,4,5-trimethylpyrazol-1-yl)acetyl]piperazin-2-one has a molecular weight of 445.57 g/mol, XLogP of 3.17, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-ethyl-3-[(4-pyridin-4-ylphenyl)methyl]-4-[2-(3,4,5-trimethylpyrazol-1-yl)acetyl]piperazin-2-one is sourced from PubChem (CID 124949396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).