propan-2-yl (E)-3-[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]prop-2-enoate

C12H15F3N2O2 — CID 22380998

IUPACpropan-2-yl (E)-3-[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]prop-2-enoate
SMILESCc1c(/C=C/C(=O)OC(C)C)c(C(F)(F)F)nn1C
InChIInChI=1S/C12H15F3N2O2/c1-7(2)19-10(18)6-5-9-8(3)17(4)16-11(9)12(13,14)15/h5-7H,1-4H3/b6-5+
InChIKeyKDKGWDVKQMYHME-AATRIKPKSA-N
MW276.26 g/mol
LogP2.71
Rot. Bonds3

About propan-2-yl (E)-3-[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]prop-2-enoate

propan-2-yl (E)-3-[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]prop-2-enoate (PubChem CID 22380998) has the molecular formula C12H15F3N2O2 and a molecular weight of 276.26 g/mol. Its IUPAC name is propan-2-yl (E)-3-[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]prop-2-enoate.

Molecular Properties

Compound Namepropan-2-yl (E)-3-[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]prop-2-enoate
PubChem CID22380998
Molecular FormulaC12H15F3N2O2
Molecular Weight276.26 g/mol
Exact Mass276.11
IUPAC Namepropan-2-yl (E)-3-[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]prop-2-enoate
SMILESCc1c(/C=C/C(=O)OC(C)C)c(C(F)(F)F)nn1C
InChIInChI=1S/C12H15F3N2O2/c1-7(2)19-10(18)6-5-9-8(3)17(4)16-11(9)12(13,14)15/h5-7H,1-4H3/b6-5+
InChIKeyKDKGWDVKQMYHME-AATRIKPKSA-N
XLogP2.71
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.26
LogP ≤ 52.71
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 propan-2-yl (E)-3-[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]prop-2-enoate?
The IUPAC name of propan-2-yl (E)-3-[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]prop-2-enoate (CID 22380998) is propan-2-yl (E)-3-[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]prop-2-enoate.
What is the SMILES notation for propan-2-yl (E)-3-[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]prop-2-enoate?
The canonical SMILES for propan-2-yl (E)-3-[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]prop-2-enoate is Cc1c(/C=C/C(=O)OC(C)C)c(C(F)(F)F)nn1C.
What is the InChIKey of propan-2-yl (E)-3-[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]prop-2-enoate?
The InChIKey is KDKGWDVKQMYHME-AATRIKPKSA-N. The full InChI is InChI=1S/C12H15F3N2O2/c1-7(2)19-10(18)6-5-9-8(3)17(4)16-11(9)12(13,14)15/h5-7H,1-4H3/b6-5+.
What are the key properties of propan-2-yl (E)-3-[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]prop-2-enoate?
propan-2-yl (E)-3-[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]prop-2-enoate has a molecular weight of 276.26 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (E)-3-[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]prop-2-enoate is sourced from PubChem (CID 22380998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).