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

C14H10ClF3N2O — CID 2780969

IUPAC3-(4-chloro-1-methylpyrazol-3-yl)-1-[2-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESCn1cc(Cl)c(C=CC(=O)c2ccccc2C(F)(F)F)n1
InChIInChI=1S/C14H10ClF3N2O/c1-20-8-11(15)12(19-20)6-7-13(21)9-4-2-3-5-10(9)14(16,17)18/h2-8H,1H3
InChIKeyRUXGKPAHGQHSLZ-UHFFFAOYSA-N
MW314.69 g/mol
LogP3.99
Rot. Bonds3

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

3-(4-chloro-1-methylpyrazol-3-yl)-1-[2-(trifluoromethyl)phenyl]prop-2-en-1-one (PubChem CID 2780969) has the molecular formula C14H10ClF3N2O and a molecular weight of 314.69 g/mol. Its IUPAC name is 3-(4-chloro-1-methylpyrazol-3-yl)-1-[2-(trifluoromethyl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name3-(4-chloro-1-methylpyrazol-3-yl)-1-[2-(trifluoromethyl)phenyl]prop-2-en-1-one
PubChem CID2780969
Molecular FormulaC14H10ClF3N2O
Molecular Weight314.69 g/mol
Exact Mass314.04
IUPAC Name3-(4-chloro-1-methylpyrazol-3-yl)-1-[2-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESCn1cc(Cl)c(C=CC(=O)c2ccccc2C(F)(F)F)n1
InChIInChI=1S/C14H10ClF3N2O/c1-20-8-11(15)12(19-20)6-7-13(21)9-4-2-3-5-10(9)14(16,17)18/h2-8H,1H3
InChIKeyRUXGKPAHGQHSLZ-UHFFFAOYSA-N
XLogP3.99
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.69
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-hydroxy-3-[4-[(E)-3-oxo-3-[2-(trifluoromethyl)phenyl]prop-1-enyl]phenyl]prop-2-enamide
CID 11674929
(E)-3-(4-aminophenyl)-1-[2-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 116605786
sodium (E)-3-oxo-3-[2-(trifluoromethyl)phenyl]prop-1-en-1-olate
CID 63709707
4-oxo-4-[2-(trifluoromethyl)phenyl]but-2-enal
CID 154247101
3-(2-methoxy-3-pyridinyl)-1-[2-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 118562115
3-(4-methoxy-3-pyridinyl)-1-[2-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 118562121
3-(1-methylpyrazol-4-yl)-1-[2-(trifluoromethyl)phenyl]propan-1-one
CID 103024106
(3,4-dichlorophenyl)-[2-(trifluoromethyl)phenyl]methanone
CID 43344485
1-cyclopropyl-4-[2-(trifluoromethyl)phenyl]but-2-ene-1,4-dione
CID 150576396
1-[2-methyl-3-(trifluoromethyl)phenyl]-3-phenylprop-2-en-1-one
CID 162367173
(E)-3-(4-tert-butylphenyl)-1-(4-chloro-1-methylpyrazol-3-yl)prop-2-en-1-one
CID 19567411
(E)-1-(4-chloro-1-methylpyrazol-3-yl)-3-(2-nitrophenyl)prop-2-en-1-one
CID 19567288

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-1-methylpyrazol-3-yl)-1-[2-(trifluoromethyl)phenyl]prop-2-en-1-one?
The IUPAC name of 3-(4-chloro-1-methylpyrazol-3-yl)-1-[2-(trifluoromethyl)phenyl]prop-2-en-1-one (CID 2780969) is 3-(4-chloro-1-methylpyrazol-3-yl)-1-[2-(trifluoromethyl)phenyl]prop-2-en-1-one.
What is the SMILES notation for 3-(4-chloro-1-methylpyrazol-3-yl)-1-[2-(trifluoromethyl)phenyl]prop-2-en-1-one?
The canonical SMILES for 3-(4-chloro-1-methylpyrazol-3-yl)-1-[2-(trifluoromethyl)phenyl]prop-2-en-1-one is Cn1cc(Cl)c(C=CC(=O)c2ccccc2C(F)(F)F)n1.
What is the InChIKey of 3-(4-chloro-1-methylpyrazol-3-yl)-1-[2-(trifluoromethyl)phenyl]prop-2-en-1-one?
The InChIKey is RUXGKPAHGQHSLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClF3N2O/c1-20-8-11(15)12(19-20)6-7-13(21)9-4-2-3-5-10(9)14(16,17)18/h2-8H,1H3.
What are the key properties of 3-(4-chloro-1-methylpyrazol-3-yl)-1-[2-(trifluoromethyl)phenyl]prop-2-en-1-one?
3-(4-chloro-1-methylpyrazol-3-yl)-1-[2-(trifluoromethyl)phenyl]prop-2-en-1-one has a molecular weight of 314.69 g/mol, XLogP of 3.99, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-1-methylpyrazol-3-yl)-1-[2-(trifluoromethyl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 2780969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).