sodium (E)-4-(1-ethyl-3-methylpyrazol-4-yl)-1,1-difluoro-4-oxobut-2-en-2-olate

C10H11F2N2NaO2 — CID 19616355

IUPACsodium (E)-4-(1-ethyl-3-methylpyrazol-4-yl)-1,1-difluoro-4-oxobut-2-en-2-olate
SMILESCCn1cc(C(=O)/C=C(/[O-])C(F)F)c(C)n1.[Na+]
InChIInChI=1S/C10H12F2N2O2.Na/c1-3-14-5-7(6(2)13-14)8(15)4-9(16)10(11)12;/h4-5,10,16H,3H2,1-2H3;/q;+1/p-1/b9-4+;
InChIKeyKJRFRVHLGOICAP-JOKMOOFLSA-M
MW252.20 g/mol
LogP-2.09
Rot. Bonds4

About sodium (E)-4-(1-ethyl-3-methylpyrazol-4-yl)-1,1-difluoro-4-oxobut-2-en-2-olate

sodium (E)-4-(1-ethyl-3-methylpyrazol-4-yl)-1,1-difluoro-4-oxobut-2-en-2-olate (PubChem CID 19616355) has the molecular formula C10H11F2N2NaO2 and a molecular weight of 252.20 g/mol. Its IUPAC name is sodium (E)-4-(1-ethyl-3-methylpyrazol-4-yl)-1,1-difluoro-4-oxobut-2-en-2-olate.

Molecular Properties

Compound Namesodium (E)-4-(1-ethyl-3-methylpyrazol-4-yl)-1,1-difluoro-4-oxobut-2-en-2-olate
PubChem CID19616355
Molecular FormulaC10H11F2N2NaO2
Molecular Weight252.20 g/mol
Exact Mass252.07
IUPAC Namesodium (E)-4-(1-ethyl-3-methylpyrazol-4-yl)-1,1-difluoro-4-oxobut-2-en-2-olate
SMILESCCn1cc(C(=O)/C=C(/[O-])C(F)F)c(C)n1.[Na+]
InChIInChI=1S/C10H12F2N2O2.Na/c1-3-14-5-7(6(2)13-14)8(15)4-9(16)10(11)12;/h4-5,10,16H,3H2,1-2H3;/q;+1/p-1/b9-4+;
InChIKeyKJRFRVHLGOICAP-JOKMOOFLSA-M
XLogP-2.09
TPSA57.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.20
LogP ≤ 5-2.09
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

(E)-1-(1-ethyl-3-methylpyrazol-4-yl)-3-(4-fluorophenyl)prop-2-en-1-one
CID 19554726
1-ethyl-3-methylpyrazole-4-carbohydrazide
CID 46318394
methyl 2-(1-ethyl-3-methylpyrazol-4-yl)-2-oxoacetate
CID 112616484
1-(1-ethyl-3-methylpyrazol-4-yl)-4,4,4-trifluorobutane-1,3-dione
CID 19585914
1-ethyl-N-[1-(1-ethylpyrazol-3-yl)ethyl]-3-methylpyrazole-4-carboxamide
CID 19474462
1-ethyl-3,4-dimethylpyrazole
CID 23556587
3-cyclopropyl-2-[(1-ethyl-3-methylpyrazole-4-carbonyl)amino]propanoic acid
CID 136556314
1-(1,3-dimethylpyrazol-4-yl)-3-methylbut-2-en-1-one
CID 102802822
methyl 1-ethyl-4-[(1-ethyl-3-methylpyrazole-4-carbonyl)amino]pyrazole-3-carboxylate
CID 19474420
(1-ethyl-3-methylpyrazol-4-yl)-piperazin-1-ylmethanone
CID 82509456
(1-ethyl-3-methylpyrazol-4-yl)-(3-methylpiperidin-1-yl)methanone
CID 19575922
1-ethyl-N-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carboxamide
CID 4157405

Frequently Asked Questions

What is the IUPAC name of sodium (E)-4-(1-ethyl-3-methylpyrazol-4-yl)-1,1-difluoro-4-oxobut-2-en-2-olate?
The IUPAC name of sodium (E)-4-(1-ethyl-3-methylpyrazol-4-yl)-1,1-difluoro-4-oxobut-2-en-2-olate (CID 19616355) is sodium (E)-4-(1-ethyl-3-methylpyrazol-4-yl)-1,1-difluoro-4-oxobut-2-en-2-olate.
What is the SMILES notation for sodium (E)-4-(1-ethyl-3-methylpyrazol-4-yl)-1,1-difluoro-4-oxobut-2-en-2-olate?
The canonical SMILES for sodium (E)-4-(1-ethyl-3-methylpyrazol-4-yl)-1,1-difluoro-4-oxobut-2-en-2-olate is CCn1cc(C(=O)/C=C(/[O-])C(F)F)c(C)n1.[Na+].
What is the InChIKey of sodium (E)-4-(1-ethyl-3-methylpyrazol-4-yl)-1,1-difluoro-4-oxobut-2-en-2-olate?
The InChIKey is KJRFRVHLGOICAP-JOKMOOFLSA-M. The full InChI is InChI=1S/C10H12F2N2O2.Na/c1-3-14-5-7(6(2)13-14)8(15)4-9(16)10(11)12;/h4-5,10,16H,3H2,1-2H3;/q;+1/p-1/b9-4+;.
What are the key properties of sodium (E)-4-(1-ethyl-3-methylpyrazol-4-yl)-1,1-difluoro-4-oxobut-2-en-2-olate?
sodium (E)-4-(1-ethyl-3-methylpyrazol-4-yl)-1,1-difluoro-4-oxobut-2-en-2-olate has a molecular weight of 252.20 g/mol, XLogP of -2.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (E)-4-(1-ethyl-3-methylpyrazol-4-yl)-1,1-difluoro-4-oxobut-2-en-2-olate is sourced from PubChem (CID 19616355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).