2-[3-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazin-2-yl]acetic acid

C13H20N4O3 — CID 65071207

IUPAC2-[3-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazin-2-yl]acetic acid
SMILESCc1nn(C)c(C)c1CN1CCNC(=O)C1CC(=O)O
InChIInChI=1S/C13H20N4O3/c1-8-10(9(2)16(3)15-8)7-17-5-4-14-13(20)11(17)6-12(18)19/h11H,4-7H2,1-3H3,(H,14,20)(H,18,19)
InChIKeySKPISHMVSXMHHK-UHFFFAOYSA-N
MW280.33 g/mol
LogP-0.19
Rot. Bonds4

About 2-[3-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazin-2-yl]acetic acid

2-[3-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazin-2-yl]acetic acid (PubChem CID 65071207) has the molecular formula C13H20N4O3 and a molecular weight of 280.33 g/mol. Its IUPAC name is 2-[3-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[3-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazin-2-yl]acetic acid
PubChem CID65071207
Molecular FormulaC13H20N4O3
Molecular Weight280.33 g/mol
Exact Mass280.15
IUPAC Name2-[3-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazin-2-yl]acetic acid
SMILESCc1nn(C)c(C)c1CN1CCNC(=O)C1CC(=O)O
InChIInChI=1S/C13H20N4O3/c1-8-10(9(2)16(3)15-8)7-17-5-4-14-13(20)11(17)6-12(18)19/h11H,4-7H2,1-3H3,(H,14,20)(H,18,19)
InChIKeySKPISHMVSXMHHK-UHFFFAOYSA-N
XLogP-0.19
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 5-0.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-[(1,5-dimethylpyrazol-4-yl)methyl]-3-oxopiperazin-2-yl]acetic acid
CID 79595130
2-[(2R)-1-[(2-methylphenyl)methyl]-3-oxopiperazin-2-yl]acetic acid
CID 952252
2-[1-[(1-butan-2-ylpyrazol-3-yl)methyl]-3-oxopiperazin-2-yl]acetic acid
CID 64783841
(2S)-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrrolidine-2-carboxylic acid
CID 28844021
2-[1-(furan-3-ylmethyl)-3-oxopiperazin-2-yl]acetic acid
CID 3519215
2-[1-[[1-(2-hydroxyethyl)pyrazol-4-yl]methyl]-3-oxopiperazin-2-yl]acetic acid
CID 65071057
2-[1-[(2,4-dihydroxyphenyl)methyl]-3-oxopiperazin-2-yl]acetic acid
CID 65071302
2-[1-[[4-(difluoromethyl)phenyl]methyl]-3-oxopiperazin-2-yl]acetic acid
CID 115525652
2-[1-[(3-hydroxyphenyl)methyl]-3-oxopiperazin-2-yl]acetic acid
CID 65071352
2-[1-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]-3-oxopiperazin-2-yl]acetic acid
CID 65070911
2-[1-[[2-(2-methoxyethoxy)phenyl]methyl]-3-oxopiperazin-2-yl]acetic acid
CID 54848246
2-[1-(3,6-dimethylpyrazin-2-yl)-3-oxopiperazin-2-yl]acetic acid
CID 65418820

Frequently Asked Questions

What is the IUPAC name of 2-[3-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazin-2-yl]acetic acid?
The IUPAC name of 2-[3-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazin-2-yl]acetic acid (CID 65071207) is 2-[3-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazin-2-yl]acetic acid.
What is the SMILES notation for 2-[3-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazin-2-yl]acetic acid?
The canonical SMILES for 2-[3-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazin-2-yl]acetic acid is Cc1nn(C)c(C)c1CN1CCNC(=O)C1CC(=O)O.
What is the InChIKey of 2-[3-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazin-2-yl]acetic acid?
The InChIKey is SKPISHMVSXMHHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3/c1-8-10(9(2)16(3)15-8)7-17-5-4-14-13(20)11(17)6-12(18)19/h11H,4-7H2,1-3H3,(H,14,20)(H,18,19).
What are the key properties of 2-[3-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazin-2-yl]acetic acid?
2-[3-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazin-2-yl]acetic acid has a molecular weight of 280.33 g/mol, XLogP of -0.19, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazin-2-yl]acetic acid is sourced from PubChem (CID 65071207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).