2-[(3S)-4-acetyl-3-(2-methoxyphenyl)piperazin-1-yl]-N-(2-cyclopentylpyrazol-3-yl)acetamide

C23H31N5O3 — CID 124991590

IUPAC2-[(3S)-4-acetyl-3-(2-methoxyphenyl)piperazin-1-yl]-N-(2-cyclopentylpyrazol-3-yl)acetamide
SMILESCOc1ccccc1[C@H]1CN(CC(=O)Nc2ccnn2C2CCCC2)CCN1C(C)=O
InChIInChI=1S/C23H31N5O3/c1-17(29)27-14-13-26(15-20(27)19-9-5-6-10-21(19)31-2)16-23(30)25-22-11-12-24-28(22)18-7-3-4-8-18/h5-6,9-12,18,20H,3-4,7-8,13-16H2,1-2H3,(H,25,30)/t20-/m1/s1
InChIKeyPKOCOIPJRRGYJG-HXUWFJFHSA-N
MW425.53 g/mol
LogP2.85
Rot. Bonds6

About 2-[(3S)-4-acetyl-3-(2-methoxyphenyl)piperazin-1-yl]-N-(2-cyclopentylpyrazol-3-yl)acetamide

2-[(3S)-4-acetyl-3-(2-methoxyphenyl)piperazin-1-yl]-N-(2-cyclopentylpyrazol-3-yl)acetamide (PubChem CID 124991590) has the molecular formula C23H31N5O3 and a molecular weight of 425.53 g/mol. Its IUPAC name is 2-[(3S)-4-acetyl-3-(2-methoxyphenyl)piperazin-1-yl]-N-(2-cyclopentylpyrazol-3-yl)acetamide.

Molecular Properties

Compound Name2-[(3S)-4-acetyl-3-(2-methoxyphenyl)piperazin-1-yl]-N-(2-cyclopentylpyrazol-3-yl)acetamide
PubChem CID124991590
Molecular FormulaC23H31N5O3
Molecular Weight425.53 g/mol
Exact Mass425.24
IUPAC Name2-[(3S)-4-acetyl-3-(2-methoxyphenyl)piperazin-1-yl]-N-(2-cyclopentylpyrazol-3-yl)acetamide
SMILESCOc1ccccc1[C@H]1CN(CC(=O)Nc2ccnn2C2CCCC2)CCN1C(C)=O
InChIInChI=1S/C23H31N5O3/c1-17(29)27-14-13-26(15-20(27)19-9-5-6-10-21(19)31-2)16-23(30)25-22-11-12-24-28(22)18-7-3-4-8-18/h5-6,9-12,18,20H,3-4,7-8,13-16H2,1-2H3,(H,25,30)/t20-/m1/s1
InChIKeyPKOCOIPJRRGYJG-HXUWFJFHSA-N
XLogP2.85
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-4-acetyl-3-(2-methoxyphenyl)piperazin-1-yl]-N-(2-cyclopentylpyrazol-3-yl)acetamide?
The IUPAC name of 2-[(3S)-4-acetyl-3-(2-methoxyphenyl)piperazin-1-yl]-N-(2-cyclopentylpyrazol-3-yl)acetamide (CID 124991590) is 2-[(3S)-4-acetyl-3-(2-methoxyphenyl)piperazin-1-yl]-N-(2-cyclopentylpyrazol-3-yl)acetamide.
What is the SMILES notation for 2-[(3S)-4-acetyl-3-(2-methoxyphenyl)piperazin-1-yl]-N-(2-cyclopentylpyrazol-3-yl)acetamide?
The canonical SMILES for 2-[(3S)-4-acetyl-3-(2-methoxyphenyl)piperazin-1-yl]-N-(2-cyclopentylpyrazol-3-yl)acetamide is COc1ccccc1[C@H]1CN(CC(=O)Nc2ccnn2C2CCCC2)CCN1C(C)=O.
What is the InChIKey of 2-[(3S)-4-acetyl-3-(2-methoxyphenyl)piperazin-1-yl]-N-(2-cyclopentylpyrazol-3-yl)acetamide?
The InChIKey is PKOCOIPJRRGYJG-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H31N5O3/c1-17(29)27-14-13-26(15-20(27)19-9-5-6-10-21(19)31-2)16-23(30)25-22-11-12-24-28(22)18-7-3-4-8-18/h5-6,9-12,18,20H,3-4,7-8,13-16H2,1-2H3,(H,25,30)/t20-/m1/s1.
What are the key properties of 2-[(3S)-4-acetyl-3-(2-methoxyphenyl)piperazin-1-yl]-N-(2-cyclopentylpyrazol-3-yl)acetamide?
2-[(3S)-4-acetyl-3-(2-methoxyphenyl)piperazin-1-yl]-N-(2-cyclopentylpyrazol-3-yl)acetamide has a molecular weight of 425.53 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-4-acetyl-3-(2-methoxyphenyl)piperazin-1-yl]-N-(2-cyclopentylpyrazol-3-yl)acetamide is sourced from PubChem (CID 124991590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).