(E)-3-[5-propan-2-yl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]but-2-enal

C12H15F3N2O — CID 18466761

IUPAC(E)-3-[5-propan-2-yl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]but-2-enal
SMILESC/C(=C\C=O)c1cc(C(C)C)n(CC(F)(F)F)n1
InChIInChI=1S/C12H15F3N2O/c1-8(2)11-6-10(9(3)4-5-18)16-17(11)7-12(13,14)15/h4-6,8H,7H2,1-3H3/b9-4+
InChIKeyINYZVEVFNCSFKX-RUDMXATFSA-N
MW260.26 g/mol
LogP3.17
Rot. Bonds4

About (E)-3-[5-propan-2-yl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]but-2-enal

(E)-3-[5-propan-2-yl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]but-2-enal (PubChem CID 18466761) has the molecular formula C12H15F3N2O and a molecular weight of 260.26 g/mol. Its IUPAC name is (E)-3-[5-propan-2-yl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]but-2-enal.

Molecular Properties

Compound Name(E)-3-[5-propan-2-yl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]but-2-enal
PubChem CID18466761
Molecular FormulaC12H15F3N2O
Molecular Weight260.26 g/mol
Exact Mass260.11
IUPAC Name(E)-3-[5-propan-2-yl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]but-2-enal
SMILESC/C(=C\C=O)c1cc(C(C)C)n(CC(F)(F)F)n1
InChIInChI=1S/C12H15F3N2O/c1-8(2)11-6-10(9(3)4-5-18)16-17(11)7-12(13,14)15/h4-6,8H,7H2,1-3H3/b9-4+
InChIKeyINYZVEVFNCSFKX-RUDMXATFSA-N
XLogP3.17
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.26
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-propan-2-yl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]but-2-enal?
The IUPAC name of (E)-3-[5-propan-2-yl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]but-2-enal (CID 18466761) is (E)-3-[5-propan-2-yl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]but-2-enal.
What is the SMILES notation for (E)-3-[5-propan-2-yl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]but-2-enal?
The canonical SMILES for (E)-3-[5-propan-2-yl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]but-2-enal is C/C(=C\C=O)c1cc(C(C)C)n(CC(F)(F)F)n1.
What is the InChIKey of (E)-3-[5-propan-2-yl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]but-2-enal?
The InChIKey is INYZVEVFNCSFKX-RUDMXATFSA-N. The full InChI is InChI=1S/C12H15F3N2O/c1-8(2)11-6-10(9(3)4-5-18)16-17(11)7-12(13,14)15/h4-6,8H,7H2,1-3H3/b9-4+.
What are the key properties of (E)-3-[5-propan-2-yl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]but-2-enal?
(E)-3-[5-propan-2-yl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]but-2-enal has a molecular weight of 260.26 g/mol, XLogP of 3.17, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-propan-2-yl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]but-2-enal is sourced from PubChem (CID 18466761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).