3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-1-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-en-1-one

C26H23N3O3S2 — CID 3882770

IUPAC3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-1-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-en-1-one
SMILESO=C(C=Cc1cn(-c2ccccc2)nc1-c1cccs1)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C26H23N3O3S2/c30-24(20-10-13-23(14-11-20)34(31,32)28-16-4-5-17-28)15-12-21-19-29(22-7-2-1-3-8-22)27-26(21)25-9-6-18-33-25/h1-3,6-15,18-19H,4-5,16-17H2
InChIKeyGMHRTMYDJKDSKY-UHFFFAOYSA-N
MW489.62 g/mol
LogP5.28
Rot. Bonds7

About 3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-1-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-en-1-one

3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-1-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-en-1-one (PubChem CID 3882770) has the molecular formula C26H23N3O3S2 and a molecular weight of 489.62 g/mol. Its IUPAC name is 3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-1-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-1-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-en-1-one
PubChem CID3882770
Molecular FormulaC26H23N3O3S2
Molecular Weight489.62 g/mol
Exact Mass489.12
IUPAC Name3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-1-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-en-1-one
SMILESO=C(C=Cc1cn(-c2ccccc2)nc1-c1cccs1)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C26H23N3O3S2/c30-24(20-10-13-23(14-11-20)34(31,32)28-16-4-5-17-28)15-12-21-19-29(22-7-2-1-3-8-22)27-26(21)25-9-6-18-33-25/h1-3,6-15,18-19H,4-5,16-17H2
InChIKeyGMHRTMYDJKDSKY-UHFFFAOYSA-N
XLogP5.28
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.62
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-1-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-en-1-one?
The IUPAC name of 3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-1-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-en-1-one (CID 3882770) is 3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-1-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-en-1-one.
What is the SMILES notation for 3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-1-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-en-1-one?
The canonical SMILES for 3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-1-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-en-1-one is O=C(C=Cc1cn(-c2ccccc2)nc1-c1cccs1)c1ccc(S(=O)(=O)N2CCCC2)cc1.
What is the InChIKey of 3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-1-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-en-1-one?
The InChIKey is GMHRTMYDJKDSKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O3S2/c30-24(20-10-13-23(14-11-20)34(31,32)28-16-4-5-17-28)15-12-21-19-29(22-7-2-1-3-8-22)27-26(21)25-9-6-18-33-25/h1-3,6-15,18-19H,4-5,16-17H2.
What are the key properties of 3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-1-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-en-1-one?
3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-1-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-en-1-one has a molecular weight of 489.62 g/mol, XLogP of 5.28, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-1-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-en-1-one is sourced from PubChem (CID 3882770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).