(E)-3-[5-(4-fluorophenyl)thiophen-2-yl]-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one

C19H17FN2OS — CID 52794300

IUPAC(E)-3-[5-(4-fluorophenyl)thiophen-2-yl]-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one
SMILESCC(C)n1cc(C(=O)/C=C/c2ccc(-c3ccc(F)cc3)s2)cn1
InChIInChI=1S/C19H17FN2OS/c1-13(2)22-12-15(11-21-22)18(23)9-7-17-8-10-19(24-17)14-3-5-16(20)6-4-14/h3-13H,1-2H3/b9-7+
InChIKeyFYWCOMUBQUTDAC-VQHVLOKHSA-N
MW340.42 g/mol
LogP5.23
Rot. Bonds5

About (E)-3-[5-(4-fluorophenyl)thiophen-2-yl]-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one

(E)-3-[5-(4-fluorophenyl)thiophen-2-yl]-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one (PubChem CID 52794300) has the molecular formula C19H17FN2OS and a molecular weight of 340.42 g/mol. Its IUPAC name is (E)-3-[5-(4-fluorophenyl)thiophen-2-yl]-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[5-(4-fluorophenyl)thiophen-2-yl]-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one
PubChem CID52794300
Molecular FormulaC19H17FN2OS
Molecular Weight340.42 g/mol
Exact Mass340.10
IUPAC Name(E)-3-[5-(4-fluorophenyl)thiophen-2-yl]-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one
SMILESCC(C)n1cc(C(=O)/C=C/c2ccc(-c3ccc(F)cc3)s2)cn1
InChIInChI=1S/C19H17FN2OS/c1-13(2)22-12-15(11-21-22)18(23)9-7-17-8-10-19(24-17)14-3-5-16(20)6-4-14/h3-13H,1-2H3/b9-7+
InChIKeyFYWCOMUBQUTDAC-VQHVLOKHSA-N
XLogP5.23
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.42
LogP ≤ 55.23
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 (E)-3-[5-(4-fluorophenyl)thiophen-2-yl]-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-[5-(4-fluorophenyl)thiophen-2-yl]-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one (CID 52794300) is (E)-3-[5-(4-fluorophenyl)thiophen-2-yl]-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[5-(4-fluorophenyl)thiophen-2-yl]-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[5-(4-fluorophenyl)thiophen-2-yl]-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one is CC(C)n1cc(C(=O)/C=C/c2ccc(-c3ccc(F)cc3)s2)cn1.
What is the InChIKey of (E)-3-[5-(4-fluorophenyl)thiophen-2-yl]-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one?
The InChIKey is FYWCOMUBQUTDAC-VQHVLOKHSA-N. The full InChI is InChI=1S/C19H17FN2OS/c1-13(2)22-12-15(11-21-22)18(23)9-7-17-8-10-19(24-17)14-3-5-16(20)6-4-14/h3-13H,1-2H3/b9-7+.
What are the key properties of (E)-3-[5-(4-fluorophenyl)thiophen-2-yl]-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one?
(E)-3-[5-(4-fluorophenyl)thiophen-2-yl]-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one has a molecular weight of 340.42 g/mol, XLogP of 5.23, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(4-fluorophenyl)thiophen-2-yl]-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one is sourced from PubChem (CID 52794300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).