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

C18H15FN2OS — CID 75920065

IUPAC1-(1-ethylpyrazol-4-yl)-3-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-en-1-one
SMILESCCn1cc(C(=O)C=Cc2ccc(-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
InChIKeyHJKMTSMPCYFCQN-UHFFFAOYSA-N
MW326.40 g/mol
LogP4.67
Rot. Bonds5

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

1-(1-ethylpyrazol-4-yl)-3-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-en-1-one (PubChem CID 75920065) has the molecular formula C18H15FN2OS and a molecular weight of 326.40 g/mol. Its IUPAC name is 1-(1-ethylpyrazol-4-yl)-3-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-(1-ethylpyrazol-4-yl)-3-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-en-1-one
PubChem CID75920065
Molecular FormulaC18H15FN2OS
Molecular Weight326.40 g/mol
Exact Mass326.09
IUPAC Name1-(1-ethylpyrazol-4-yl)-3-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-en-1-one
SMILESCCn1cc(C(=O)C=Cc2ccc(-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
InChIKeyHJKMTSMPCYFCQN-UHFFFAOYSA-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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Related Compounds

{1-[(1-ethyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}(3-methyl-2-thienyl)methanone
CID 16189017
{1-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-piperidinyl}(3-methyl-2-thienyl)methanone
CID 16189994
US10617680, Example 116
CID 135355183
US10617680, Example 117
CID 135355484
(E)-1-[5-(4-fluorophenyl)thiophen-2-yl]-3-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 25498007
1-({5-methyl-4-[3-(trifluoromethyl)phenyl]thiophen-2-yl}methyl)-1H-pyrazole-4-carboxylic acid
CID 66939345
1-({5-[3-(trifluoromethyl)phenyl]thiophen-2-yl}methyl)-1H-pyrazole-4-carboxylic acid
CID 66939508
1-[[2-Methyl-5-[3-(trifluoromethyl)phenyl]thiophen-3-yl]methyl]pyrazole-4-carboxylic acid
CID 66939771
(E)-1-(1-ethylpyrazol-4-yl)-3-(2-fluorophenyl)prop-2-en-1-one
CID 19543413
(E)-1-(1-ethylpyrazol-4-yl)-3-(3-fluorophenyl)prop-2-en-1-one
CID 19543445
(E)-1-(1-ethylpyrazol-4-yl)-3-(4-fluorophenyl)prop-2-en-1-one
CID 19543448
N-[(1-benzylpyrazol-4-yl)methyl]-5-(4-fluorophenyl)-N-methylthiophene-2-carboxamide
CID 31799011

Frequently Asked Questions

What is the IUPAC name of 1-(1-ethylpyrazol-4-yl)-3-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-en-1-one?
The IUPAC name of 1-(1-ethylpyrazol-4-yl)-3-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-en-1-one (CID 75920065) is 1-(1-ethylpyrazol-4-yl)-3-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-en-1-one.
What is the SMILES notation for 1-(1-ethylpyrazol-4-yl)-3-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-en-1-one?
The canonical SMILES for 1-(1-ethylpyrazol-4-yl)-3-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-en-1-one is CCn1cc(C(=O)C=Cc2ccc(-c3ccc(F)cc3)s2)cn1.
What is the InChIKey of 1-(1-ethylpyrazol-4-yl)-3-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-en-1-one?
The InChIKey is HJKMTSMPCYFCQN-UHFFFAOYSA-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.
What are the key properties of 1-(1-ethylpyrazol-4-yl)-3-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-en-1-one?
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 1-(1-ethylpyrazol-4-yl)-3-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-en-1-one is sourced from PubChem (CID 75920065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).