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

C17H13FN2OS — CID 25498007

IUPAC(E)-1-[5-(4-fluorophenyl)thiophen-2-yl]-3-(1-methylpyrazol-4-yl)prop-2-en-1-one
SMILESCn1cc(/C=C/C(=O)c2ccc(-c3ccc(F)cc3)s2)cn1
InChIInChI=1S/C17H13FN2OS/c1-20-11-12(10-19-20)2-7-15(21)17-9-8-16(22-17)13-3-5-14(18)6-4-13/h2-11H,1H3/b7-2+
InChIKeyNSPJKOPQJRJIAN-FARCUNLSSA-N
MW312.37 g/mol
LogP4.18
Rot. Bonds4

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

(E)-1-[5-(4-fluorophenyl)thiophen-2-yl]-3-(1-methylpyrazol-4-yl)prop-2-en-1-one (PubChem CID 25498007) has the molecular formula C17H13FN2OS and a molecular weight of 312.37 g/mol. Its IUPAC name is (E)-1-[5-(4-fluorophenyl)thiophen-2-yl]-3-(1-methylpyrazol-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[5-(4-fluorophenyl)thiophen-2-yl]-3-(1-methylpyrazol-4-yl)prop-2-en-1-one
PubChem CID25498007
Molecular FormulaC17H13FN2OS
Molecular Weight312.37 g/mol
Exact Mass312.07
IUPAC Name(E)-1-[5-(4-fluorophenyl)thiophen-2-yl]-3-(1-methylpyrazol-4-yl)prop-2-en-1-one
SMILESCn1cc(/C=C/C(=O)c2ccc(-c3ccc(F)cc3)s2)cn1
InChIInChI=1S/C17H13FN2OS/c1-20-11-12(10-19-20)2-7-15(21)17-9-8-16(22-17)13-3-5-14(18)6-4-13/h2-11H,1H3/b7-2+
InChIKeyNSPJKOPQJRJIAN-FARCUNLSSA-N
XLogP4.18
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 54.18
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)-1-[5-(4-fluorophenyl)thiophen-2-yl]-3-(1-methylpyrazol-4-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-[5-(4-fluorophenyl)thiophen-2-yl]-3-(1-methylpyrazol-4-yl)prop-2-en-1-one (CID 25498007) is (E)-1-[5-(4-fluorophenyl)thiophen-2-yl]-3-(1-methylpyrazol-4-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[5-(4-fluorophenyl)thiophen-2-yl]-3-(1-methylpyrazol-4-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[5-(4-fluorophenyl)thiophen-2-yl]-3-(1-methylpyrazol-4-yl)prop-2-en-1-one is Cn1cc(/C=C/C(=O)c2ccc(-c3ccc(F)cc3)s2)cn1.
What is the InChIKey of (E)-1-[5-(4-fluorophenyl)thiophen-2-yl]-3-(1-methylpyrazol-4-yl)prop-2-en-1-one?
The InChIKey is NSPJKOPQJRJIAN-FARCUNLSSA-N. The full InChI is InChI=1S/C17H13FN2OS/c1-20-11-12(10-19-20)2-7-15(21)17-9-8-16(22-17)13-3-5-14(18)6-4-13/h2-11H,1H3/b7-2+.
What are the key properties of (E)-1-[5-(4-fluorophenyl)thiophen-2-yl]-3-(1-methylpyrazol-4-yl)prop-2-en-1-one?
(E)-1-[5-(4-fluorophenyl)thiophen-2-yl]-3-(1-methylpyrazol-4-yl)prop-2-en-1-one has a molecular weight of 312.37 g/mol, XLogP of 4.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[5-(4-fluorophenyl)thiophen-2-yl]-3-(1-methylpyrazol-4-yl)prop-2-en-1-one is sourced from PubChem (CID 25498007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).