2-(1,2-diethylpyrazolidin-4-ylidene)acetic acid

C9H16N2O2 — CID 18379351

IUPAC2-(1,2-diethylpyrazolidin-4-ylidene)acetic acid
SMILESCCN1CC(=CC(=O)O)CN1CC
InChIInChI=1S/C9H16N2O2/c1-3-10-6-8(5-9(12)13)7-11(10)4-2/h5H,3-4,6-7H2,1-2H3,(H,12,13)
InChIKeySHHTUESVQLHXKF-UHFFFAOYSA-N
MW184.24 g/mol
LogP0.57
Rot. Bonds3

About 2-(1,2-diethylpyrazolidin-4-ylidene)acetic acid

2-(1,2-diethylpyrazolidin-4-ylidene)acetic acid (PubChem CID 18379351) has the molecular formula C9H16N2O2 and a molecular weight of 184.24 g/mol. Its IUPAC name is 2-(1,2-diethylpyrazolidin-4-ylidene)acetic acid.

Molecular Properties

Compound Name2-(1,2-diethylpyrazolidin-4-ylidene)acetic acid
PubChem CID18379351
Molecular FormulaC9H16N2O2
Molecular Weight184.24 g/mol
Exact Mass184.12
IUPAC Name2-(1,2-diethylpyrazolidin-4-ylidene)acetic acid
SMILESCCN1CC(=CC(=O)O)CN1CC
InChIInChI=1S/C9H16N2O2/c1-3-10-6-8(5-9(12)13)7-11(10)4-2/h5H,3-4,6-7H2,1-2H3,(H,12,13)
InChIKeySHHTUESVQLHXKF-UHFFFAOYSA-N
XLogP0.57
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-(1,2-diethylpyrazolidin-4-ylidene)acetic acid?
The IUPAC name of 2-(1,2-diethylpyrazolidin-4-ylidene)acetic acid (CID 18379351) is 2-(1,2-diethylpyrazolidin-4-ylidene)acetic acid.
What is the SMILES notation for 2-(1,2-diethylpyrazolidin-4-ylidene)acetic acid?
The canonical SMILES for 2-(1,2-diethylpyrazolidin-4-ylidene)acetic acid is CCN1CC(=CC(=O)O)CN1CC.
What is the InChIKey of 2-(1,2-diethylpyrazolidin-4-ylidene)acetic acid?
The InChIKey is SHHTUESVQLHXKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O2/c1-3-10-6-8(5-9(12)13)7-11(10)4-2/h5H,3-4,6-7H2,1-2H3,(H,12,13).
What are the key properties of 2-(1,2-diethylpyrazolidin-4-ylidene)acetic acid?
2-(1,2-diethylpyrazolidin-4-ylidene)acetic acid has a molecular weight of 184.24 g/mol, XLogP of 0.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2-diethylpyrazolidin-4-ylidene)acetic acid is sourced from PubChem (CID 18379351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).