(E)-ethoxy-(1,1,3-trimethyl-5-oxopyrazol-1-ium-4-ylidene)methanolate

C9H14N2O3 — CID 12678694

IUPAC(E)-ethoxy-(1,1,3-trimethyl-5-oxopyrazol-1-ium-4-ylidene)methanolate
SMILESCCO/C([O-])=C1/C(=O)[N+](C)(C)N=C1C
InChIInChI=1S/C9H14N2O3/c1-5-14-9(13)7-6(2)10-11(3,4)8(7)12/h5H2,1-4H3
InChIKeyCIIQIQCKLMKLOJ-UHFFFAOYSA-N
MW198.22 g/mol
LogP-0.41
Rot. Bonds2

About (E)-ethoxy-(1,1,3-trimethyl-5-oxopyrazol-1-ium-4-ylidene)methanolate

(E)-ethoxy-(1,1,3-trimethyl-5-oxopyrazol-1-ium-4-ylidene)methanolate (PubChem CID 12678694) has the molecular formula C9H14N2O3 and a molecular weight of 198.22 g/mol. Its IUPAC name is (E)-ethoxy-(1,1,3-trimethyl-5-oxopyrazol-1-ium-4-ylidene)methanolate.

Molecular Properties

Compound Name(E)-ethoxy-(1,1,3-trimethyl-5-oxopyrazol-1-ium-4-ylidene)methanolate
PubChem CID12678694
Molecular FormulaC9H14N2O3
Molecular Weight198.22 g/mol
Exact Mass198.10
IUPAC Name(E)-ethoxy-(1,1,3-trimethyl-5-oxopyrazol-1-ium-4-ylidene)methanolate
SMILESCCO/C([O-])=C1/C(=O)[N+](C)(C)N=C1C
InChIInChI=1S/C9H14N2O3/c1-5-14-9(13)7-6(2)10-11(3,4)8(7)12/h5H2,1-4H3
InChIKeyCIIQIQCKLMKLOJ-UHFFFAOYSA-N
XLogP-0.41
TPSA61.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 5-0.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(4E)-4-(methoxymethylidene)-2,5-dimethylpyrazol-3-one
CID 143599604

Frequently Asked Questions

What is the IUPAC name of (E)-ethoxy-(1,1,3-trimethyl-5-oxopyrazol-1-ium-4-ylidene)methanolate?
The IUPAC name of (E)-ethoxy-(1,1,3-trimethyl-5-oxopyrazol-1-ium-4-ylidene)methanolate (CID 12678694) is (E)-ethoxy-(1,1,3-trimethyl-5-oxopyrazol-1-ium-4-ylidene)methanolate.
What is the SMILES notation for (E)-ethoxy-(1,1,3-trimethyl-5-oxopyrazol-1-ium-4-ylidene)methanolate?
The canonical SMILES for (E)-ethoxy-(1,1,3-trimethyl-5-oxopyrazol-1-ium-4-ylidene)methanolate is CCO/C([O-])=C1/C(=O)[N+](C)(C)N=C1C.
What is the InChIKey of (E)-ethoxy-(1,1,3-trimethyl-5-oxopyrazol-1-ium-4-ylidene)methanolate?
The InChIKey is CIIQIQCKLMKLOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O3/c1-5-14-9(13)7-6(2)10-11(3,4)8(7)12/h5H2,1-4H3.
What are the key properties of (E)-ethoxy-(1,1,3-trimethyl-5-oxopyrazol-1-ium-4-ylidene)methanolate?
(E)-ethoxy-(1,1,3-trimethyl-5-oxopyrazol-1-ium-4-ylidene)methanolate has a molecular weight of 198.22 g/mol, XLogP of -0.41, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-ethoxy-(1,1,3-trimethyl-5-oxopyrazol-1-ium-4-ylidene)methanolate is sourced from PubChem (CID 12678694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).