2-[1-[(1-butan-2-ylpyrazol-3-yl)methyl]-3-oxopiperazin-2-yl]acetic acid

C14H22N4O3 — CID 64783841

IUPAC2-[1-[(1-butan-2-ylpyrazol-3-yl)methyl]-3-oxopiperazin-2-yl]acetic acid
SMILESCCC(C)n1ccc(CN2CCNC(=O)C2CC(=O)O)n1
InChIInChI=1S/C14H22N4O3/c1-3-10(2)18-6-4-11(16-18)9-17-7-5-15-14(21)12(17)8-13(19)20/h4,6,10,12H,3,5,7-9H2,1-2H3,(H,15,21)(H,19,20)
InChIKeyHWTDBDSSXCEJQY-UHFFFAOYSA-N
MW294.36 g/mol
LogP0.63
Rot. Bonds6

About 2-[1-[(1-butan-2-ylpyrazol-3-yl)methyl]-3-oxopiperazin-2-yl]acetic acid

2-[1-[(1-butan-2-ylpyrazol-3-yl)methyl]-3-oxopiperazin-2-yl]acetic acid (PubChem CID 64783841) has the molecular formula C14H22N4O3 and a molecular weight of 294.36 g/mol. Its IUPAC name is 2-[1-[(1-butan-2-ylpyrazol-3-yl)methyl]-3-oxopiperazin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(1-butan-2-ylpyrazol-3-yl)methyl]-3-oxopiperazin-2-yl]acetic acid
PubChem CID64783841
Molecular FormulaC14H22N4O3
Molecular Weight294.36 g/mol
Exact Mass294.17
IUPAC Name2-[1-[(1-butan-2-ylpyrazol-3-yl)methyl]-3-oxopiperazin-2-yl]acetic acid
SMILESCCC(C)n1ccc(CN2CCNC(=O)C2CC(=O)O)n1
InChIInChI=1S/C14H22N4O3/c1-3-10(2)18-6-4-11(16-18)9-17-7-5-15-14(21)12(17)8-13(19)20/h4,6,10,12H,3,5,7-9H2,1-2H3,(H,15,21)(H,19,20)
InChIKeyHWTDBDSSXCEJQY-UHFFFAOYSA-N
XLogP0.63
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.36
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-[(2-butan-2-yloxy-3-methoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetic acid
CID 54848078
2-[(2R)-1-[(2-methylphenyl)methyl]-3-oxopiperazin-2-yl]acetic acid
CID 952252
2-butan-2-yl-1-[(1-butan-2-ylpyrazol-3-yl)methyl]piperazine
CID 64845053
2-[3-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazin-2-yl]acetic acid
CID 65071207
2-[1-(furan-3-ylmethyl)-3-oxopiperazin-2-yl]acetic acid
CID 3519215
2-[1-[[3-(difluoromethyl)phenyl]methyl]-3-oxopiperazin-2-yl]acetic acid
CID 115529673
2-[1-[[3-methoxy-4-(2-methylpropoxy)phenyl]methyl]-3-oxopiperazin-2-yl]acetic acid
CID 54848345
2-[1-[(2,4-dihydroxyphenyl)methyl]-3-oxopiperazin-2-yl]acetic acid
CID 65071302
2-[1-[(1,5-dimethylpyrazol-4-yl)methyl]-3-oxopiperazin-2-yl]acetic acid
CID 79595130
2-[1-[(3-hydroxyphenyl)methyl]-3-oxopiperazin-2-yl]acetic acid
CID 65071352
2-[1-[(1-propan-2-ylpyrazol-3-yl)methyl]piperidin-2-yl]acetic acid
CID 64771683
2-[1-[[2-(3-methylbutoxy)phenyl]methyl]-3-oxopiperazin-2-yl]acetic acid
CID 54848213

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(1-butan-2-ylpyrazol-3-yl)methyl]-3-oxopiperazin-2-yl]acetic acid?
The IUPAC name of 2-[1-[(1-butan-2-ylpyrazol-3-yl)methyl]-3-oxopiperazin-2-yl]acetic acid (CID 64783841) is 2-[1-[(1-butan-2-ylpyrazol-3-yl)methyl]-3-oxopiperazin-2-yl]acetic acid.
What is the SMILES notation for 2-[1-[(1-butan-2-ylpyrazol-3-yl)methyl]-3-oxopiperazin-2-yl]acetic acid?
The canonical SMILES for 2-[1-[(1-butan-2-ylpyrazol-3-yl)methyl]-3-oxopiperazin-2-yl]acetic acid is CCC(C)n1ccc(CN2CCNC(=O)C2CC(=O)O)n1.
What is the InChIKey of 2-[1-[(1-butan-2-ylpyrazol-3-yl)methyl]-3-oxopiperazin-2-yl]acetic acid?
The InChIKey is HWTDBDSSXCEJQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O3/c1-3-10(2)18-6-4-11(16-18)9-17-7-5-15-14(21)12(17)8-13(19)20/h4,6,10,12H,3,5,7-9H2,1-2H3,(H,15,21)(H,19,20).
What are the key properties of 2-[1-[(1-butan-2-ylpyrazol-3-yl)methyl]-3-oxopiperazin-2-yl]acetic acid?
2-[1-[(1-butan-2-ylpyrazol-3-yl)methyl]-3-oxopiperazin-2-yl]acetic acid has a molecular weight of 294.36 g/mol, XLogP of 0.63, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(1-butan-2-ylpyrazol-3-yl)methyl]-3-oxopiperazin-2-yl]acetic acid is sourced from PubChem (CID 64783841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).