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

C18H15FN2OS — CID 52766513

IUPAC(E)-1-(1-ethylpyrazol-4-yl)-3-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-en-1-one
SMILESCCn1cc(C(=O)/C=C/c2ccc(-c3ccc(F)cc3)s2)cn1
InChIInChI=1S/C18H15FN2OS/c1-2-21-12-14(11-20-21)17(22)9-7-16-8-10-18(23-16)13-3-5-15(19)6-4-13/h3-12H,2H2,1H3/b9-7+
InChIKeyHJKMTSMPCYFCQN-VQHVLOKHSA-N
MW326.40 g/mol
LogP4.67
Rot. Bonds5

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

(E)-1-(1-ethylpyrazol-4-yl)-3-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-en-1-one (PubChem CID 52766513) has the molecular formula C18H15FN2OS and a molecular weight of 326.40 g/mol. Its IUPAC name is (E)-1-(1-ethylpyrazol-4-yl)-3-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(1-ethylpyrazol-4-yl)-3-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-en-1-one
PubChem CID52766513
Molecular FormulaC18H15FN2OS
Molecular Weight326.40 g/mol
Exact Mass326.09
IUPAC Name(E)-1-(1-ethylpyrazol-4-yl)-3-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-en-1-one
SMILESCCn1cc(C(=O)/C=C/c2ccc(-c3ccc(F)cc3)s2)cn1
InChIInChI=1S/C18H15FN2OS/c1-2-21-12-14(11-20-21)17(22)9-7-16-8-10-18(23-16)13-3-5-15(19)6-4-13/h3-12H,2H2,1H3/b9-7+
InChIKeyHJKMTSMPCYFCQN-VQHVLOKHSA-N
XLogP4.67
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 54.67
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-(1-ethylpyrazol-4-yl)-3-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-en-1-one?
The IUPAC name of (E)-1-(1-ethylpyrazol-4-yl)-3-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-en-1-one (CID 52766513) is (E)-1-(1-ethylpyrazol-4-yl)-3-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(1-ethylpyrazol-4-yl)-3-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(1-ethylpyrazol-4-yl)-3-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-en-1-one is CCn1cc(C(=O)/C=C/c2ccc(-c3ccc(F)cc3)s2)cn1.
What is the InChIKey of (E)-1-(1-ethylpyrazol-4-yl)-3-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-en-1-one?
The InChIKey is HJKMTSMPCYFCQN-VQHVLOKHSA-N. The full InChI is InChI=1S/C18H15FN2OS/c1-2-21-12-14(11-20-21)17(22)9-7-16-8-10-18(23-16)13-3-5-15(19)6-4-13/h3-12H,2H2,1H3/b9-7+.
What are the key properties of (E)-1-(1-ethylpyrazol-4-yl)-3-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-en-1-one?
(E)-1-(1-ethylpyrazol-4-yl)-3-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-en-1-one has a molecular weight of 326.40 g/mol, XLogP of 4.67, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(1-ethylpyrazol-4-yl)-3-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-en-1-one is sourced from PubChem (CID 52766513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).