ethyl 2-[1-(2,2-difluoroethyl)pyrazol-3-yl]butanoate

C11H16F2N2O2 — CID 176656788

IUPACethyl 2-[1-(2,2-difluoroethyl)pyrazol-3-yl]butanoate
SMILESCCOC(=O)C(CC)c1ccn(CC(F)F)n1
InChIInChI=1S/C11H16F2N2O2/c1-3-8(11(16)17-4-2)9-5-6-15(14-9)7-10(12)13/h5-6,8,10H,3-4,7H2,1-2H3
InChIKeyKLVAPWGEGUFFNJ-UHFFFAOYSA-N
MW246.26 g/mol
LogP2.20
Rot. Bonds6

About ethyl 2-[1-(2,2-difluoroethyl)pyrazol-3-yl]butanoate

ethyl 2-[1-(2,2-difluoroethyl)pyrazol-3-yl]butanoate (PubChem CID 176656788) has the molecular formula C11H16F2N2O2 and a molecular weight of 246.26 g/mol. Its IUPAC name is ethyl 2-[1-(2,2-difluoroethyl)pyrazol-3-yl]butanoate.

Molecular Properties

Compound Nameethyl 2-[1-(2,2-difluoroethyl)pyrazol-3-yl]butanoate
PubChem CID176656788
Molecular FormulaC11H16F2N2O2
Molecular Weight246.26 g/mol
Exact Mass246.12
IUPAC Nameethyl 2-[1-(2,2-difluoroethyl)pyrazol-3-yl]butanoate
SMILESCCOC(=O)C(CC)c1ccn(CC(F)F)n1
InChIInChI=1S/C11H16F2N2O2/c1-3-8(11(16)17-4-2)9-5-6-15(14-9)7-10(12)13/h5-6,8,10H,3-4,7H2,1-2H3
InChIKeyKLVAPWGEGUFFNJ-UHFFFAOYSA-N
XLogP2.20
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-(2,2-difluoroethyl)pyrazol-3-yl]butanoate?
The IUPAC name of ethyl 2-[1-(2,2-difluoroethyl)pyrazol-3-yl]butanoate (CID 176656788) is ethyl 2-[1-(2,2-difluoroethyl)pyrazol-3-yl]butanoate.
What is the SMILES notation for ethyl 2-[1-(2,2-difluoroethyl)pyrazol-3-yl]butanoate?
The canonical SMILES for ethyl 2-[1-(2,2-difluoroethyl)pyrazol-3-yl]butanoate is CCOC(=O)C(CC)c1ccn(CC(F)F)n1.
What is the InChIKey of ethyl 2-[1-(2,2-difluoroethyl)pyrazol-3-yl]butanoate?
The InChIKey is KLVAPWGEGUFFNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F2N2O2/c1-3-8(11(16)17-4-2)9-5-6-15(14-9)7-10(12)13/h5-6,8,10H,3-4,7H2,1-2H3.
What are the key properties of ethyl 2-[1-(2,2-difluoroethyl)pyrazol-3-yl]butanoate?
ethyl 2-[1-(2,2-difluoroethyl)pyrazol-3-yl]butanoate has a molecular weight of 246.26 g/mol, XLogP of 2.20, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-(2,2-difluoroethyl)pyrazol-3-yl]butanoate is sourced from PubChem (CID 176656788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).