sodium 3-(1-ethylpyrazol-4-yl)-3-oxoprop-1-en-1-olate

C8H9N2NaO2 — CID 76951433

IUPACsodium 3-(1-ethylpyrazol-4-yl)-3-oxoprop-1-en-1-olate
SMILESCCn1cc(C(=O)C=C[O-])cn1.[Na+]
InChIInChI=1S/C8H10N2O2.Na/c1-2-10-6-7(5-9-10)8(12)3-4-11;/h3-6,11H,2H2,1H3;/q;+1/p-1
InChIKeyCZDWVCVYYPHNIL-UHFFFAOYSA-M
MW188.16 g/mol
LogP-3.04
Rot. Bonds3

About sodium 3-(1-ethylpyrazol-4-yl)-3-oxoprop-1-en-1-olate

sodium 3-(1-ethylpyrazol-4-yl)-3-oxoprop-1-en-1-olate (PubChem CID 76951433) has the molecular formula C8H9N2NaO2 and a molecular weight of 188.16 g/mol. Its IUPAC name is sodium 3-(1-ethylpyrazol-4-yl)-3-oxoprop-1-en-1-olate.

Molecular Properties

Compound Namesodium 3-(1-ethylpyrazol-4-yl)-3-oxoprop-1-en-1-olate
PubChem CID76951433
Molecular FormulaC8H9N2NaO2
Molecular Weight188.16 g/mol
Exact Mass188.06
IUPAC Namesodium 3-(1-ethylpyrazol-4-yl)-3-oxoprop-1-en-1-olate
SMILESCCn1cc(C(=O)C=C[O-])cn1.[Na+]
InChIInChI=1S/C8H10N2O2.Na/c1-2-10-6-7(5-9-10)8(12)3-4-11;/h3-6,11H,2H2,1H3;/q;+1/p-1
InChIKeyCZDWVCVYYPHNIL-UHFFFAOYSA-M
XLogP-3.04
TPSA57.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.16
LogP ≤ 5-3.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(dimethylamino)-1-(1-ethylpyrazol-4-yl)prop-2-en-1-one
CID 42573729
(E)-3-(4-bromo-1-methylpyrazol-5-yl)-1-(1-ethylpyrazol-4-yl)prop-2-en-1-one
CID 19543525
(E)-3-(4-ethylphenyl)-1-(1-ethylpyrazol-4-yl)prop-2-en-1-one
CID 19543580
1-(1-ethylpyrazol-4-yl)ethanone
CID 4912928
(E)-3-(4-bromothiophen-2-yl)-1-(1-ethylpyrazol-4-yl)prop-2-en-1-one
CID 19543518
(E)-1-(1-ethylpyrazol-4-yl)-3-(3-hydroxyphenyl)prop-2-en-1-one
CID 47436248
(E)-4-(1-ethylpyrazol-4-yl)pent-3-en-2-one
CID 103970881
2-ethyl-1-(1-ethylpyrazol-4-yl)but-2-en-1-one
CID 103447372
(E)-3-(1-ethylpyrazol-4-yl)-1-(4-methylphenyl)prop-2-en-1-one
CID 19584527
1-(1-ethylpyrazol-4-yl)-3-(4-piperidin-1-ylphenyl)prop-2-en-1-one
CID 76871051
1-(1-ethylpyrazol-4-yl)-3,3-dimethylbutan-1-one
CID 63891496
N-(2-amino-2-methylpropyl)-1-ethylpyrazole-4-carboxamide
CID 119627511

Frequently Asked Questions

What is the IUPAC name of sodium 3-(1-ethylpyrazol-4-yl)-3-oxoprop-1-en-1-olate?
The IUPAC name of sodium 3-(1-ethylpyrazol-4-yl)-3-oxoprop-1-en-1-olate (CID 76951433) is sodium 3-(1-ethylpyrazol-4-yl)-3-oxoprop-1-en-1-olate.
What is the SMILES notation for sodium 3-(1-ethylpyrazol-4-yl)-3-oxoprop-1-en-1-olate?
The canonical SMILES for sodium 3-(1-ethylpyrazol-4-yl)-3-oxoprop-1-en-1-olate is CCn1cc(C(=O)C=C[O-])cn1.[Na+].
What is the InChIKey of sodium 3-(1-ethylpyrazol-4-yl)-3-oxoprop-1-en-1-olate?
The InChIKey is CZDWVCVYYPHNIL-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H10N2O2.Na/c1-2-10-6-7(5-9-10)8(12)3-4-11;/h3-6,11H,2H2,1H3;/q;+1/p-1.
What are the key properties of sodium 3-(1-ethylpyrazol-4-yl)-3-oxoprop-1-en-1-olate?
sodium 3-(1-ethylpyrazol-4-yl)-3-oxoprop-1-en-1-olate has a molecular weight of 188.16 g/mol, XLogP of -3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-(1-ethylpyrazol-4-yl)-3-oxoprop-1-en-1-olate is sourced from PubChem (CID 76951433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).