(2S)-2-(3-oxopiperazin-1-ium-1-yl)-N-(1,3,5-trimethylpyrazol-4-yl)propanamide

C13H22N5O2+ — CID 8549299

IUPAC(2S)-2-(3-oxopiperazin-1-ium-1-yl)-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
SMILESCc1nn(C)c(C)c1NC(=O)[C@H](C)[NH+]1CCNC(=O)C1
InChIInChI=1S/C13H21N5O2/c1-8-12(9(2)17(4)16-8)15-13(20)10(3)18-6-5-14-11(19)7-18/h10H,5-7H2,1-4H3,(H,14,19)(H,15,20)/p+1/t10-/m0/s1
InChIKeyIFSLPEPZORZPKS-JTQLQIEISA-O
MW280.35 g/mol
LogP-1.62
Rot. Bonds3

About (2S)-2-(3-oxopiperazin-1-ium-1-yl)-N-(1,3,5-trimethylpyrazol-4-yl)propanamide

(2S)-2-(3-oxopiperazin-1-ium-1-yl)-N-(1,3,5-trimethylpyrazol-4-yl)propanamide (PubChem CID 8549299) has the molecular formula C13H22N5O2+ and a molecular weight of 280.35 g/mol. Its IUPAC name is (2S)-2-(3-oxopiperazin-1-ium-1-yl)-N-(1,3,5-trimethylpyrazol-4-yl)propanamide.

Molecular Properties

Compound Name(2S)-2-(3-oxopiperazin-1-ium-1-yl)-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
PubChem CID8549299
Molecular FormulaC13H22N5O2+
Molecular Weight280.35 g/mol
Exact Mass280.18
IUPAC Name(2S)-2-(3-oxopiperazin-1-ium-1-yl)-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
SMILESCc1nn(C)c(C)c1NC(=O)[C@H](C)[NH+]1CCNC(=O)C1
InChIInChI=1S/C13H21N5O2/c1-8-12(9(2)17(4)16-8)15-13(20)10(3)18-6-5-14-11(19)7-18/h10H,5-7H2,1-4H3,(H,14,19)(H,15,20)/p+1/t10-/m0/s1
InChIKeyIFSLPEPZORZPKS-JTQLQIEISA-O
XLogP-1.62
TPSA80.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 5-1.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 8596463
(2R)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 8754342
(2R)-2-(3-oxopiperazin-1-ium-1-yl)-N-(2,3,4-trifluorophenyl)propanamide
CID 2467491
(2S)-N-naphthalen-2-yl-2-(3-oxopiperazin-1-ium-1-yl)propanamide
CID 8516516
2-amino-4-methyl-N-(1,3,5-trimethylpyrazol-4-yl)pentanamide
CID 61252272
(2S)-2-(3-oxopiperazin-1-ium-1-yl)-N-[(1R)-1-phenylbutyl]propanamide
CID 9348552
2-methylsulfanyl-N-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 47006977
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] cyclopentanecarboxylate
CID 8649353
(2R)-2-(4-chlorophenyl)sulfanyl-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 8647899
(2R)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 8880894
4-hydroxy-N-(1,3,5-trimethylpyrazol-4-yl)pentanamide
CID 79192900
[(1S)-1-(4-chlorophenyl)ethyl]-[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl]azanium
CID 8637678

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-oxopiperazin-1-ium-1-yl)-N-(1,3,5-trimethylpyrazol-4-yl)propanamide?
The IUPAC name of (2S)-2-(3-oxopiperazin-1-ium-1-yl)-N-(1,3,5-trimethylpyrazol-4-yl)propanamide (CID 8549299) is (2S)-2-(3-oxopiperazin-1-ium-1-yl)-N-(1,3,5-trimethylpyrazol-4-yl)propanamide.
What is the SMILES notation for (2S)-2-(3-oxopiperazin-1-ium-1-yl)-N-(1,3,5-trimethylpyrazol-4-yl)propanamide?
The canonical SMILES for (2S)-2-(3-oxopiperazin-1-ium-1-yl)-N-(1,3,5-trimethylpyrazol-4-yl)propanamide is Cc1nn(C)c(C)c1NC(=O)[C@H](C)[NH+]1CCNC(=O)C1.
What is the InChIKey of (2S)-2-(3-oxopiperazin-1-ium-1-yl)-N-(1,3,5-trimethylpyrazol-4-yl)propanamide?
The InChIKey is IFSLPEPZORZPKS-JTQLQIEISA-O. The full InChI is InChI=1S/C13H21N5O2/c1-8-12(9(2)17(4)16-8)15-13(20)10(3)18-6-5-14-11(19)7-18/h10H,5-7H2,1-4H3,(H,14,19)(H,15,20)/p+1/t10-/m0/s1.
What are the key properties of (2S)-2-(3-oxopiperazin-1-ium-1-yl)-N-(1,3,5-trimethylpyrazol-4-yl)propanamide?
(2S)-2-(3-oxopiperazin-1-ium-1-yl)-N-(1,3,5-trimethylpyrazol-4-yl)propanamide has a molecular weight of 280.35 g/mol, XLogP of -1.62, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-oxopiperazin-1-ium-1-yl)-N-(1,3,5-trimethylpyrazol-4-yl)propanamide is sourced from PubChem (CID 8549299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).