ethyl (E)-2,2-difluoro-4-pyrazol-1-ylbut-3-enoate

C9H10F2N2O2 — CID 138040911

IUPACethyl (E)-2,2-difluoro-4-pyrazol-1-ylbut-3-enoate
SMILESCCOC(=O)C(F)(F)/C=C/n1cccn1
InChIInChI=1S/C9H10F2N2O2/c1-2-15-8(14)9(10,11)4-7-13-6-3-5-12-13/h3-7H,2H2,1H3/b7-4+
InChIKeyNKOZPXDSLRIUOM-QPJJXVBHSA-N
MW216.19 g/mol
LogP1.55
Rot. Bonds4

About ethyl (E)-2,2-difluoro-4-pyrazol-1-ylbut-3-enoate

ethyl (E)-2,2-difluoro-4-pyrazol-1-ylbut-3-enoate (PubChem CID 138040911) has the molecular formula C9H10F2N2O2 and a molecular weight of 216.19 g/mol. Its IUPAC name is ethyl (E)-2,2-difluoro-4-pyrazol-1-ylbut-3-enoate.

Molecular Properties

Compound Nameethyl (E)-2,2-difluoro-4-pyrazol-1-ylbut-3-enoate
PubChem CID138040911
Molecular FormulaC9H10F2N2O2
Molecular Weight216.19 g/mol
Exact Mass216.07
IUPAC Nameethyl (E)-2,2-difluoro-4-pyrazol-1-ylbut-3-enoate
SMILESCCOC(=O)C(F)(F)/C=C/n1cccn1
InChIInChI=1S/C9H10F2N2O2/c1-2-15-8(14)9(10,11)4-7-13-6-3-5-12-13/h3-7H,2H2,1H3/b7-4+
InChIKeyNKOZPXDSLRIUOM-QPJJXVBHSA-N
XLogP1.55
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.19
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 1H-pyrazole-1-butanoate
CID 3066547
ethyl (Z)-3-pyrazol-1-ylprop-2-enoate
CID 46906568
Ethyl 2-(1H-pyrazol-1-yl)acetate
CID 4534671
methyl 2-fluoro-3-(1H-pyrazol-1-yl)propanoate
CID 175669386
ethyl 3-(1H-pyrazol-1-yl)propanoate
CID 271435
1-(1h-Pyrazol-1-yl)ethyl acetate
CID 12174665
methyl 3-(1H-pyrazol-1-yl)propanoate
CID 16394813
2-(1h-Pyrazol-1-yl)ethyl acetate
CID 58803586
ethyl 3-(1H-pyrazol-1-yl)butanoate
CID 61714742
1-[1-(1,1-Difluorobutoxy)-2,2,2-trifluoroethyl]pyrazole
CID 57667503
1-Pyrazol-1-ylethyl 6,6-difluorohex-5-enoate
CID 69424493
2-Pyrazol-1-ylethyl 6,6-difluorohex-5-enoate
CID 69424494

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2,2-difluoro-4-pyrazol-1-ylbut-3-enoate?
The IUPAC name of ethyl (E)-2,2-difluoro-4-pyrazol-1-ylbut-3-enoate (CID 138040911) is ethyl (E)-2,2-difluoro-4-pyrazol-1-ylbut-3-enoate.
What is the SMILES notation for ethyl (E)-2,2-difluoro-4-pyrazol-1-ylbut-3-enoate?
The canonical SMILES for ethyl (E)-2,2-difluoro-4-pyrazol-1-ylbut-3-enoate is CCOC(=O)C(F)(F)/C=C/n1cccn1.
What is the InChIKey of ethyl (E)-2,2-difluoro-4-pyrazol-1-ylbut-3-enoate?
The InChIKey is NKOZPXDSLRIUOM-QPJJXVBHSA-N. The full InChI is InChI=1S/C9H10F2N2O2/c1-2-15-8(14)9(10,11)4-7-13-6-3-5-12-13/h3-7H,2H2,1H3/b7-4+.
What are the key properties of ethyl (E)-2,2-difluoro-4-pyrazol-1-ylbut-3-enoate?
ethyl (E)-2,2-difluoro-4-pyrazol-1-ylbut-3-enoate has a molecular weight of 216.19 g/mol, XLogP of 1.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2,2-difluoro-4-pyrazol-1-ylbut-3-enoate is sourced from PubChem (CID 138040911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).