(4Z)-4-(1-ethoxyethylidene)-2,5-dimethylpyrazol-3-one

C9H14N2O2 — CID 27276397

IUPAC(4Z)-4-(1-ethoxyethylidene)-2,5-dimethylpyrazol-3-one
SMILESCCO/C(C)=C1\C(=O)N(C)N=C1C
InChIInChI=1S/C9H14N2O2/c1-5-13-7(3)8-6(2)10-11(4)9(8)12/h5H2,1-4H3/b8-7-
InChIKeyFTASTZXJZZISHS-FPLPWBNLSA-N
MW182.22 g/mol
LogP1.14
Rot. Bonds2

About (4Z)-4-(1-ethoxyethylidene)-2,5-dimethylpyrazol-3-one

(4Z)-4-(1-ethoxyethylidene)-2,5-dimethylpyrazol-3-one (PubChem CID 27276397) has the molecular formula C9H14N2O2 and a molecular weight of 182.22 g/mol. Its IUPAC name is (4Z)-4-(1-ethoxyethylidene)-2,5-dimethylpyrazol-3-one.

Molecular Properties

Compound Name(4Z)-4-(1-ethoxyethylidene)-2,5-dimethylpyrazol-3-one
PubChem CID27276397
Molecular FormulaC9H14N2O2
Molecular Weight182.22 g/mol
Exact Mass182.11
IUPAC Name(4Z)-4-(1-ethoxyethylidene)-2,5-dimethylpyrazol-3-one
SMILESCCO/C(C)=C1\C(=O)N(C)N=C1C
InChIInChI=1S/C9H14N2O2/c1-5-13-7(3)8-6(2)10-11(4)9(8)12/h5H2,1-4H3/b8-7-
InChIKeyFTASTZXJZZISHS-FPLPWBNLSA-N
XLogP1.14
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4Z)-4-(1-ethoxyethylidene)-2,5-dimethylpyrazol-3-one?
The IUPAC name of (4Z)-4-(1-ethoxyethylidene)-2,5-dimethylpyrazol-3-one (CID 27276397) is (4Z)-4-(1-ethoxyethylidene)-2,5-dimethylpyrazol-3-one.
What is the SMILES notation for (4Z)-4-(1-ethoxyethylidene)-2,5-dimethylpyrazol-3-one?
The canonical SMILES for (4Z)-4-(1-ethoxyethylidene)-2,5-dimethylpyrazol-3-one is CCO/C(C)=C1\C(=O)N(C)N=C1C.
What is the InChIKey of (4Z)-4-(1-ethoxyethylidene)-2,5-dimethylpyrazol-3-one?
The InChIKey is FTASTZXJZZISHS-FPLPWBNLSA-N. The full InChI is InChI=1S/C9H14N2O2/c1-5-13-7(3)8-6(2)10-11(4)9(8)12/h5H2,1-4H3/b8-7-.
What are the key properties of (4Z)-4-(1-ethoxyethylidene)-2,5-dimethylpyrazol-3-one?
(4Z)-4-(1-ethoxyethylidene)-2,5-dimethylpyrazol-3-one has a molecular weight of 182.22 g/mol, XLogP of 1.14, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-(1-ethoxyethylidene)-2,5-dimethylpyrazol-3-one is sourced from PubChem (CID 27276397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).