(E)-1-(1-propan-2-ylpyrazol-4-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one

C16H15F3N2O — CID 60602902

IUPAC(E)-1-(1-propan-2-ylpyrazol-4-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESCC(C)n1cc(C(=O)/C=C/c2ccc(C(F)(F)F)cc2)cn1
InChIInChI=1S/C16H15F3N2O/c1-11(2)21-10-13(9-20-21)15(22)8-5-12-3-6-14(7-4-12)16(17,18)19/h3-11H,1-2H3/b8-5+
InChIKeyPSVBQPGFLJOYBI-VMPITWQZSA-N
MW308.30 g/mol
LogP4.38
Rot. Bonds4

About (E)-1-(1-propan-2-ylpyrazol-4-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one

(E)-1-(1-propan-2-ylpyrazol-4-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one (PubChem CID 60602902) has the molecular formula C16H15F3N2O and a molecular weight of 308.30 g/mol. Its IUPAC name is (E)-1-(1-propan-2-ylpyrazol-4-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(1-propan-2-ylpyrazol-4-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
PubChem CID60602902
Molecular FormulaC16H15F3N2O
Molecular Weight308.30 g/mol
Exact Mass308.11
IUPAC Name(E)-1-(1-propan-2-ylpyrazol-4-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESCC(C)n1cc(C(=O)/C=C/c2ccc(C(F)(F)F)cc2)cn1
InChIInChI=1S/C16H15F3N2O/c1-11(2)21-10-13(9-20-21)15(22)8-5-12-3-6-14(7-4-12)16(17,18)19/h3-11H,1-2H3/b8-5+
InChIKeyPSVBQPGFLJOYBI-VMPITWQZSA-N
XLogP4.38
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.30
LogP ≤ 54.38
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)-3-(4-bromophenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one
CID 60603195
3-(4-ethylphenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one
CID 76878040
(E)-3-(4-piperidin-1-ylphenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one
CID 60602901
3-(4-butoxyphenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one
CID 76877999
(E)-3-(3-fluoro-4-methoxyphenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one
CID 60603130
3-(2,4-difluorophenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one
CID 76877974
3-(3-ethoxy-4-hydroxyphenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one
CID 76878025
3-(3-ethoxyphenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one
CID 75941482
(E)-3-(2,3-dichlorophenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one
CID 60602904
1-(4-chlorophenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 2781337
3-(2-nitrophenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one
CID 76877915
2-chloro-N-[3-[3-oxo-3-(1-propan-2-ylpyrazol-4-yl)prop-1-enyl]phenyl]benzamide
CID 76877942

Frequently Asked Questions

What is the IUPAC name of (E)-1-(1-propan-2-ylpyrazol-4-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-(1-propan-2-ylpyrazol-4-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one (CID 60602902) is (E)-1-(1-propan-2-ylpyrazol-4-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(1-propan-2-ylpyrazol-4-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(1-propan-2-ylpyrazol-4-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one is CC(C)n1cc(C(=O)/C=C/c2ccc(C(F)(F)F)cc2)cn1.
What is the InChIKey of (E)-1-(1-propan-2-ylpyrazol-4-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one?
The InChIKey is PSVBQPGFLJOYBI-VMPITWQZSA-N. The full InChI is InChI=1S/C16H15F3N2O/c1-11(2)21-10-13(9-20-21)15(22)8-5-12-3-6-14(7-4-12)16(17,18)19/h3-11H,1-2H3/b8-5+.
What are the key properties of (E)-1-(1-propan-2-ylpyrazol-4-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one?
(E)-1-(1-propan-2-ylpyrazol-4-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one has a molecular weight of 308.30 g/mol, XLogP of 4.38, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(1-propan-2-ylpyrazol-4-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 60602902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).