3-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]-1-(1,4-thiazepan-4-yl)prop-2-en-1-one

C22H23N3O2S — CID 71886308

IUPAC3-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]-1-(1,4-thiazepan-4-yl)prop-2-en-1-one
SMILESCc1ccc(-c2nn(-c3ccccc3)cc2C=CC(=O)N2CCCSCC2)o1
InChIInChI=1S/C22H23N3O2S/c1-17-8-10-20(27-17)22-18(16-25(23-22)19-6-3-2-4-7-19)9-11-21(26)24-12-5-14-28-15-13-24/h2-4,6-11,16H,5,12-15H2,1H3
InChIKeyAVVSQZDKJSLJFK-UHFFFAOYSA-N
MW393.51 g/mol
LogP4.42
Rot. Bonds4

About 3-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]-1-(1,4-thiazepan-4-yl)prop-2-en-1-one

3-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]-1-(1,4-thiazepan-4-yl)prop-2-en-1-one (PubChem CID 71886308) has the molecular formula C22H23N3O2S and a molecular weight of 393.51 g/mol. Its IUPAC name is 3-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]-1-(1,4-thiazepan-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name3-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]-1-(1,4-thiazepan-4-yl)prop-2-en-1-one
PubChem CID71886308
Molecular FormulaC22H23N3O2S
Molecular Weight393.51 g/mol
Exact Mass393.15
IUPAC Name3-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]-1-(1,4-thiazepan-4-yl)prop-2-en-1-one
SMILESCc1ccc(-c2nn(-c3ccccc3)cc2C=CC(=O)N2CCCSCC2)o1
InChIInChI=1S/C22H23N3O2S/c1-17-8-10-20(27-17)22-18(16-25(23-22)19-6-3-2-4-7-19)9-11-21(26)24-12-5-14-28-15-13-24/h2-4,6-11,16H,5,12-15H2,1H3
InChIKeyAVVSQZDKJSLJFK-UHFFFAOYSA-N
XLogP4.42
TPSA51.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-cyclopropyl-3-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 36842749
azepan-1-yl-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]methanone
CID 35810069
3-(5-methylfuran-2-yl)-1-phenylpyrazole-4-carbaldehyde
CID 818637
(Z)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-1-morpholin-4-ylprop-2-en-1-one
CID 2177615
(E)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-1-(4-methylpiperazin-4-ium-1-yl)prop-2-en-1-one
CID 2371386
(E)-1-(azetidin-1-yl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one
CID 16609296
(2-oxooxolan-3-yl) (E)-3-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 75364988
(Z)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-1-piperidin-1-ylprop-2-en-1-one
CID 2299076
(NE)-N-[[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]hydroxylamine
CID 5337245
(Z)-3-(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)-1-piperidin-1-ylprop-2-en-1-one
CID 2423864
N-[2-(4-cyclopropyl-1,2,4-triazol-3-yl)ethyl]-3-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 103599366
[1-oxo-1-(propylamino)propan-2-yl] (E)-3-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 55417018

Frequently Asked Questions

What is the IUPAC name of 3-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]-1-(1,4-thiazepan-4-yl)prop-2-en-1-one?
The IUPAC name of 3-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]-1-(1,4-thiazepan-4-yl)prop-2-en-1-one (CID 71886308) is 3-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]-1-(1,4-thiazepan-4-yl)prop-2-en-1-one.
What is the SMILES notation for 3-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]-1-(1,4-thiazepan-4-yl)prop-2-en-1-one?
The canonical SMILES for 3-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]-1-(1,4-thiazepan-4-yl)prop-2-en-1-one is Cc1ccc(-c2nn(-c3ccccc3)cc2C=CC(=O)N2CCCSCC2)o1.
What is the InChIKey of 3-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]-1-(1,4-thiazepan-4-yl)prop-2-en-1-one?
The InChIKey is AVVSQZDKJSLJFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O2S/c1-17-8-10-20(27-17)22-18(16-25(23-22)19-6-3-2-4-7-19)9-11-21(26)24-12-5-14-28-15-13-24/h2-4,6-11,16H,5,12-15H2,1H3.
What are the key properties of 3-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]-1-(1,4-thiazepan-4-yl)prop-2-en-1-one?
3-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]-1-(1,4-thiazepan-4-yl)prop-2-en-1-one has a molecular weight of 393.51 g/mol, XLogP of 4.42, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]-1-(1,4-thiazepan-4-yl)prop-2-en-1-one is sourced from PubChem (CID 71886308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).