(E)-1-(1-ethylpyrazol-4-yl)-3-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]prop-2-en-1-one

C16H14FN5O — CID 48837152

IUPAC(E)-1-(1-ethylpyrazol-4-yl)-3-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]prop-2-en-1-one
SMILESCCn1cc(C(=O)/C=C/c2ccc(-n3cncn3)c(F)c2)cn1
InChIInChI=1S/C16H14FN5O/c1-2-21-9-13(8-19-21)16(23)6-4-12-3-5-15(14(17)7-12)22-11-18-10-20-22/h3-11H,2H2,1H3/b6-4+
InChIKeyUQFLBCDJBPQFFH-GQCTYLIASA-N
MW311.32 g/mol
LogP2.52
Rot. Bonds5

About (E)-1-(1-ethylpyrazol-4-yl)-3-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]prop-2-en-1-one

(E)-1-(1-ethylpyrazol-4-yl)-3-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]prop-2-en-1-one (PubChem CID 48837152) has the molecular formula C16H14FN5O and a molecular weight of 311.32 g/mol. Its IUPAC name is (E)-1-(1-ethylpyrazol-4-yl)-3-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(1-ethylpyrazol-4-yl)-3-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]prop-2-en-1-one
PubChem CID48837152
Molecular FormulaC16H14FN5O
Molecular Weight311.32 g/mol
Exact Mass311.12
IUPAC Name(E)-1-(1-ethylpyrazol-4-yl)-3-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]prop-2-en-1-one
SMILESCCn1cc(C(=O)/C=C/c2ccc(-n3cncn3)c(F)c2)cn1
InChIInChI=1S/C16H14FN5O/c1-2-21-9-13(8-19-21)16(23)6-4-12-3-5-15(14(17)7-12)22-11-18-10-20-22/h3-11H,2H2,1H3/b6-4+
InChIKeyUQFLBCDJBPQFFH-GQCTYLIASA-N
XLogP2.52
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.32
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-1-(3-nitrophenyl)prop-2-en-1-one
CID 46518048
(E)-3-(4-ethylphenyl)-1-(1-ethylpyrazol-4-yl)prop-2-en-1-one
CID 19543580
(E)-1-(1-ethylpyrazol-4-yl)-3-(3-hydroxyphenyl)prop-2-en-1-one
CID 47436248
(E)-1-(1-ethylpyrazol-4-yl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]prop-2-en-1-one
CID 19543542
1-(6-chloro-1H-indol-3-yl)-3-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]prop-2-en-1-one
CID 71886000
1-(1-ethylpyrazol-4-yl)-3-(4-piperidin-1-ylphenyl)prop-2-en-1-one
CID 76871051
(E)-1-(1-ethylpyrazol-4-yl)-3-[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
CID 19543396
1-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]butan-1-one
CID 91447170
(E)-3-(4-aminophenyl)-1-(1-propylpyrazol-4-yl)prop-2-en-1-one
CID 116605618
(E)-3-(1-ethylpyrazol-4-yl)-1-(4-methylphenyl)prop-2-en-1-one
CID 19584527
(E)-3-(4-bromothiophen-2-yl)-1-(1-ethylpyrazol-4-yl)prop-2-en-1-one
CID 19543518
(E)-1-(1-ethylpyrazol-4-yl)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-en-1-one
CID 19543385

Frequently Asked Questions

What is the IUPAC name of (E)-1-(1-ethylpyrazol-4-yl)-3-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-(1-ethylpyrazol-4-yl)-3-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]prop-2-en-1-one (CID 48837152) is (E)-1-(1-ethylpyrazol-4-yl)-3-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(1-ethylpyrazol-4-yl)-3-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(1-ethylpyrazol-4-yl)-3-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]prop-2-en-1-one is CCn1cc(C(=O)/C=C/c2ccc(-n3cncn3)c(F)c2)cn1.
What is the InChIKey of (E)-1-(1-ethylpyrazol-4-yl)-3-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]prop-2-en-1-one?
The InChIKey is UQFLBCDJBPQFFH-GQCTYLIASA-N. The full InChI is InChI=1S/C16H14FN5O/c1-2-21-9-13(8-19-21)16(23)6-4-12-3-5-15(14(17)7-12)22-11-18-10-20-22/h3-11H,2H2,1H3/b6-4+.
What are the key properties of (E)-1-(1-ethylpyrazol-4-yl)-3-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]prop-2-en-1-one?
(E)-1-(1-ethylpyrazol-4-yl)-3-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]prop-2-en-1-one has a molecular weight of 311.32 g/mol, XLogP of 2.52, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(1-ethylpyrazol-4-yl)-3-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 48837152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).