tert-butyl (E)-3-[1-(2,2-difluoroethyl)pyrazol-4-yl]prop-2-enoate

C12H16F2N2O2 — CID 135343313

IUPACtert-butyl (E)-3-[1-(2,2-difluoroethyl)pyrazol-4-yl]prop-2-enoate
SMILESCC(C)(C)OC(=O)/C=C/c1cnn(CC(F)F)c1
InChIInChI=1S/C12H16F2N2O2/c1-12(2,3)18-11(17)5-4-9-6-15-16(7-9)8-10(13)14/h4-7,10H,8H2,1-3H3/b5-4+
InChIKeyDFFFJDJVDCLIMT-SNAWJCMRSA-N
MW258.27 g/mol
LogP2.50
Rot. Bonds4

About tert-butyl (E)-3-[1-(2,2-difluoroethyl)pyrazol-4-yl]prop-2-enoate

tert-butyl (E)-3-[1-(2,2-difluoroethyl)pyrazol-4-yl]prop-2-enoate (PubChem CID 135343313) has the molecular formula C12H16F2N2O2 and a molecular weight of 258.27 g/mol. Its IUPAC name is tert-butyl (E)-3-[1-(2,2-difluoroethyl)pyrazol-4-yl]prop-2-enoate.

Molecular Properties

Compound Nametert-butyl (E)-3-[1-(2,2-difluoroethyl)pyrazol-4-yl]prop-2-enoate
PubChem CID135343313
Molecular FormulaC12H16F2N2O2
Molecular Weight258.27 g/mol
Exact Mass258.12
IUPAC Nametert-butyl (E)-3-[1-(2,2-difluoroethyl)pyrazol-4-yl]prop-2-enoate
SMILESCC(C)(C)OC(=O)/C=C/c1cnn(CC(F)F)c1
InChIInChI=1S/C12H16F2N2O2/c1-12(2,3)18-11(17)5-4-9-6-15-16(7-9)8-10(13)14/h4-7,10H,8H2,1-3H3/b5-4+
InChIKeyDFFFJDJVDCLIMT-SNAWJCMRSA-N
XLogP2.50
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-3-[1-(2,2-difluoroethyl)pyrazol-4-yl]prop-2-enoate?
The IUPAC name of tert-butyl (E)-3-[1-(2,2-difluoroethyl)pyrazol-4-yl]prop-2-enoate (CID 135343313) is tert-butyl (E)-3-[1-(2,2-difluoroethyl)pyrazol-4-yl]prop-2-enoate.
What is the SMILES notation for tert-butyl (E)-3-[1-(2,2-difluoroethyl)pyrazol-4-yl]prop-2-enoate?
The canonical SMILES for tert-butyl (E)-3-[1-(2,2-difluoroethyl)pyrazol-4-yl]prop-2-enoate is CC(C)(C)OC(=O)/C=C/c1cnn(CC(F)F)c1.
What is the InChIKey of tert-butyl (E)-3-[1-(2,2-difluoroethyl)pyrazol-4-yl]prop-2-enoate?
The InChIKey is DFFFJDJVDCLIMT-SNAWJCMRSA-N. The full InChI is InChI=1S/C12H16F2N2O2/c1-12(2,3)18-11(17)5-4-9-6-15-16(7-9)8-10(13)14/h4-7,10H,8H2,1-3H3/b5-4+.
What are the key properties of tert-butyl (E)-3-[1-(2,2-difluoroethyl)pyrazol-4-yl]prop-2-enoate?
tert-butyl (E)-3-[1-(2,2-difluoroethyl)pyrazol-4-yl]prop-2-enoate has a molecular weight of 258.27 g/mol, XLogP of 2.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-3-[1-(2,2-difluoroethyl)pyrazol-4-yl]prop-2-enoate is sourced from PubChem (CID 135343313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).