3-[5-(2-ethyl-3-oxopiperazin-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid

C14H20N4O3 — CID 77000446

IUPAC3-[5-(2-ethyl-3-oxopiperazin-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid
SMILESCCC1C(=O)NCCN1c1c(C=CC(=O)O)c(C)nn1C
InChIInChI=1S/C14H20N4O3/c1-4-11-13(21)15-7-8-18(11)14-10(5-6-12(19)20)9(2)16-17(14)3/h5-6,11H,4,7-8H2,1-3H3,(H,15,21)(H,19,20)
InChIKeyGLHJXQWBZNAYHT-UHFFFAOYSA-N
MW292.34 g/mol
LogP0.54
Rot. Bonds4

About 3-[5-(2-ethyl-3-oxopiperazin-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid

3-[5-(2-ethyl-3-oxopiperazin-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid (PubChem CID 77000446) has the molecular formula C14H20N4O3 and a molecular weight of 292.34 g/mol. Its IUPAC name is 3-[5-(2-ethyl-3-oxopiperazin-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-(2-ethyl-3-oxopiperazin-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid
PubChem CID77000446
Molecular FormulaC14H20N4O3
Molecular Weight292.34 g/mol
Exact Mass292.15
IUPAC Name3-[5-(2-ethyl-3-oxopiperazin-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid
SMILESCCC1C(=O)NCCN1c1c(C=CC(=O)O)c(C)nn1C
InChIInChI=1S/C14H20N4O3/c1-4-11-13(21)15-7-8-18(11)14-10(5-6-12(19)20)9(2)16-17(14)3/h5-6,11H,4,7-8H2,1-3H3,(H,15,21)(H,19,20)
InChIKeyGLHJXQWBZNAYHT-UHFFFAOYSA-N
XLogP0.54
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(2-ethyl-3-oxopiperazin-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid?
The IUPAC name of 3-[5-(2-ethyl-3-oxopiperazin-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid (CID 77000446) is 3-[5-(2-ethyl-3-oxopiperazin-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-(2-ethyl-3-oxopiperazin-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid?
The canonical SMILES for 3-[5-(2-ethyl-3-oxopiperazin-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid is CCC1C(=O)NCCN1c1c(C=CC(=O)O)c(C)nn1C.
What is the InChIKey of 3-[5-(2-ethyl-3-oxopiperazin-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid?
The InChIKey is GLHJXQWBZNAYHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O3/c1-4-11-13(21)15-7-8-18(11)14-10(5-6-12(19)20)9(2)16-17(14)3/h5-6,11H,4,7-8H2,1-3H3,(H,15,21)(H,19,20).
What are the key properties of 3-[5-(2-ethyl-3-oxopiperazin-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid?
3-[5-(2-ethyl-3-oxopiperazin-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid has a molecular weight of 292.34 g/mol, XLogP of 0.54, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2-ethyl-3-oxopiperazin-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid is sourced from PubChem (CID 77000446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).