3-(1-methylpyrazol-4-yl)-1-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one

C14H11F3N2O2 — CID 75891055

IUPAC3-(1-methylpyrazol-4-yl)-1-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one
SMILESCn1cc(C=CC(=O)c2ccc(OC(F)(F)F)cc2)cn1
InChIInChI=1S/C14H11F3N2O2/c1-19-9-10(8-18-19)2-7-13(20)11-3-5-12(6-4-11)21-14(15,16)17/h2-9H,1H3
InChIKeyUQCQHFWFLHNCRI-UHFFFAOYSA-N
MW296.25 g/mol
LogP3.21
Rot. Bonds4

About 3-(1-methylpyrazol-4-yl)-1-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one

3-(1-methylpyrazol-4-yl)-1-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one (PubChem CID 75891055) has the molecular formula C14H11F3N2O2 and a molecular weight of 296.25 g/mol. Its IUPAC name is 3-(1-methylpyrazol-4-yl)-1-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name3-(1-methylpyrazol-4-yl)-1-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one
PubChem CID75891055
Molecular FormulaC14H11F3N2O2
Molecular Weight296.25 g/mol
Exact Mass296.08
IUPAC Name3-(1-methylpyrazol-4-yl)-1-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one
SMILESCn1cc(C=CC(=O)c2ccc(OC(F)(F)F)cc2)cn1
InChIInChI=1S/C14H11F3N2O2/c1-19-9-10(8-18-19)2-7-13(20)11-3-5-12(6-4-11)21-14(15,16)17/h2-9H,1H3
InChIKeyUQCQHFWFLHNCRI-UHFFFAOYSA-N
XLogP3.21
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.25
LogP ≤ 53.21
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 3-(1-methylpyrazol-4-yl)-1-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one?
The IUPAC name of 3-(1-methylpyrazol-4-yl)-1-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one (CID 75891055) is 3-(1-methylpyrazol-4-yl)-1-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one.
What is the SMILES notation for 3-(1-methylpyrazol-4-yl)-1-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one?
The canonical SMILES for 3-(1-methylpyrazol-4-yl)-1-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one is Cn1cc(C=CC(=O)c2ccc(OC(F)(F)F)cc2)cn1.
What is the InChIKey of 3-(1-methylpyrazol-4-yl)-1-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one?
The InChIKey is UQCQHFWFLHNCRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N2O2/c1-19-9-10(8-18-19)2-7-13(20)11-3-5-12(6-4-11)21-14(15,16)17/h2-9H,1H3.
What are the key properties of 3-(1-methylpyrazol-4-yl)-1-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one?
3-(1-methylpyrazol-4-yl)-1-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one has a molecular weight of 296.25 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylpyrazol-4-yl)-1-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one is sourced from PubChem (CID 75891055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).