2-[1-[(1,5-dimethylpyrazol-4-yl)methyl]-3-oxopiperazin-2-yl]acetic acid

C12H18N4O3 — CID 79595130

IUPAC2-[1-[(1,5-dimethylpyrazol-4-yl)methyl]-3-oxopiperazin-2-yl]acetic acid
SMILESCc1c(CN2CCNC(=O)C2CC(=O)O)cnn1C
InChIInChI=1S/C12H18N4O3/c1-8-9(6-14-15(8)2)7-16-4-3-13-12(19)10(16)5-11(17)18/h6,10H,3-5,7H2,1-2H3,(H,13,19)(H,17,18)
InChIKeyJJWNZDYVMGRXKD-UHFFFAOYSA-N
MW266.30 g/mol
LogP-0.50
Rot. Bonds4

About 2-[1-[(1,5-dimethylpyrazol-4-yl)methyl]-3-oxopiperazin-2-yl]acetic acid

2-[1-[(1,5-dimethylpyrazol-4-yl)methyl]-3-oxopiperazin-2-yl]acetic acid (PubChem CID 79595130) has the molecular formula C12H18N4O3 and a molecular weight of 266.30 g/mol. Its IUPAC name is 2-[1-[(1,5-dimethylpyrazol-4-yl)methyl]-3-oxopiperazin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(1,5-dimethylpyrazol-4-yl)methyl]-3-oxopiperazin-2-yl]acetic acid
PubChem CID79595130
Molecular FormulaC12H18N4O3
Molecular Weight266.30 g/mol
Exact Mass266.14
IUPAC Name2-[1-[(1,5-dimethylpyrazol-4-yl)methyl]-3-oxopiperazin-2-yl]acetic acid
SMILESCc1c(CN2CCNC(=O)C2CC(=O)O)cnn1C
InChIInChI=1S/C12H18N4O3/c1-8-9(6-14-15(8)2)7-16-4-3-13-12(19)10(16)5-11(17)18/h6,10H,3-5,7H2,1-2H3,(H,13,19)(H,17,18)
InChIKeyJJWNZDYVMGRXKD-UHFFFAOYSA-N
XLogP-0.50
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 5-0.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazin-2-yl]acetic acid
CID 65071207
2-[(2R)-1-[(2-methylphenyl)methyl]-3-oxopiperazin-2-yl]acetic acid
CID 952252
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-[[2-(2-methoxyethoxy)phenyl]methyl]-3-oxopiperazin-2-yl]acetic acid
CID 54848246
2-[1-(furan-3-ylmethyl)-3-oxopiperazin-2-yl]acetic acid
CID 3519215
2-[1-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]-3-oxopiperazin-2-yl]acetic acid
CID 65070911
2-[1-[[2-(3-methylbutoxy)phenyl]methyl]-3-oxopiperazin-2-yl]acetic acid
CID 54848213
2-[1-[(2-heptoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetic acid
CID 54848182
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-[(1-butan-2-ylpyrazol-3-yl)methyl]-3-oxopiperazin-2-yl]acetic acid
CID 64783841

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(1,5-dimethylpyrazol-4-yl)methyl]-3-oxopiperazin-2-yl]acetic acid?
The IUPAC name of 2-[1-[(1,5-dimethylpyrazol-4-yl)methyl]-3-oxopiperazin-2-yl]acetic acid (CID 79595130) is 2-[1-[(1,5-dimethylpyrazol-4-yl)methyl]-3-oxopiperazin-2-yl]acetic acid.
What is the SMILES notation for 2-[1-[(1,5-dimethylpyrazol-4-yl)methyl]-3-oxopiperazin-2-yl]acetic acid?
The canonical SMILES for 2-[1-[(1,5-dimethylpyrazol-4-yl)methyl]-3-oxopiperazin-2-yl]acetic acid is Cc1c(CN2CCNC(=O)C2CC(=O)O)cnn1C.
What is the InChIKey of 2-[1-[(1,5-dimethylpyrazol-4-yl)methyl]-3-oxopiperazin-2-yl]acetic acid?
The InChIKey is JJWNZDYVMGRXKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O3/c1-8-9(6-14-15(8)2)7-16-4-3-13-12(19)10(16)5-11(17)18/h6,10H,3-5,7H2,1-2H3,(H,13,19)(H,17,18).
What are the key properties of 2-[1-[(1,5-dimethylpyrazol-4-yl)methyl]-3-oxopiperazin-2-yl]acetic acid?
2-[1-[(1,5-dimethylpyrazol-4-yl)methyl]-3-oxopiperazin-2-yl]acetic acid has a molecular weight of 266.30 g/mol, XLogP of -0.50, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(1,5-dimethylpyrazol-4-yl)methyl]-3-oxopiperazin-2-yl]acetic acid is sourced from PubChem (CID 79595130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).