[(E)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]prop-2-enoyl] 2,2-dimethylpropanoate

C13H15F3N2O3 — CID 138669592

IUPAC[(E)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]prop-2-enoyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC(=O)/C=C/c1cnn(CC(F)(F)F)c1
InChIInChI=1S/C13H15F3N2O3/c1-12(2,3)11(20)21-10(19)5-4-9-6-17-18(7-9)8-13(14,15)16/h4-7H,8H2,1-3H3/b5-4+
InChIKeyPMQZEUDSENYWKI-SNAWJCMRSA-N
MW304.27 g/mol
LogP2.57
Rot. Bonds3

About [(E)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]prop-2-enoyl] 2,2-dimethylpropanoate

[(E)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]prop-2-enoyl] 2,2-dimethylpropanoate (PubChem CID 138669592) has the molecular formula C13H15F3N2O3 and a molecular weight of 304.27 g/mol. Its IUPAC name is [(E)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]prop-2-enoyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(E)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]prop-2-enoyl] 2,2-dimethylpropanoate
PubChem CID138669592
Molecular FormulaC13H15F3N2O3
Molecular Weight304.27 g/mol
Exact Mass304.10
IUPAC Name[(E)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]prop-2-enoyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC(=O)/C=C/c1cnn(CC(F)(F)F)c1
InChIInChI=1S/C13H15F3N2O3/c1-12(2,3)11(20)21-10(19)5-4-9-6-17-18(7-9)8-13(14,15)16/h4-7H,8H2,1-3H3/b5-4+
InChIKeyPMQZEUDSENYWKI-SNAWJCMRSA-N
XLogP2.57
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.27
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]prop-2-enoyl] 2,2-dimethylpropanoate?
The IUPAC name of [(E)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]prop-2-enoyl] 2,2-dimethylpropanoate (CID 138669592) is [(E)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]prop-2-enoyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(E)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]prop-2-enoyl] 2,2-dimethylpropanoate?
The canonical SMILES for [(E)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]prop-2-enoyl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)OC(=O)/C=C/c1cnn(CC(F)(F)F)c1.
What is the InChIKey of [(E)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]prop-2-enoyl] 2,2-dimethylpropanoate?
The InChIKey is PMQZEUDSENYWKI-SNAWJCMRSA-N. The full InChI is InChI=1S/C13H15F3N2O3/c1-12(2,3)11(20)21-10(19)5-4-9-6-17-18(7-9)8-13(14,15)16/h4-7H,8H2,1-3H3/b5-4+.
What are the key properties of [(E)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]prop-2-enoyl] 2,2-dimethylpropanoate?
[(E)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]prop-2-enoyl] 2,2-dimethylpropanoate has a molecular weight of 304.27 g/mol, XLogP of 2.57, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]prop-2-enoyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 138669592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).