3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)prop-2-en-1-one

C25H23N5OS — CID 44522263

IUPAC3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)prop-2-en-1-one
SMILESO=C(C=Cc1cn(-c2ccccc2)nc1-c1cccs1)N1CCN(c2ccncc2)CC1
InChIInChI=1S/C25H23N5OS/c31-24(29-16-14-28(15-17-29)21-10-12-26-13-11-21)9-8-20-19-30(22-5-2-1-3-6-22)27-25(20)23-7-4-18-32-23/h1-13,18-19H,14-17H2
InChIKeyKXGNETQDDYBLBM-UHFFFAOYSA-N
MW441.56 g/mol
LogP4.36
Rot. Bonds5

About 3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)prop-2-en-1-one

3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)prop-2-en-1-one (PubChem CID 44522263) has the molecular formula C25H23N5OS and a molecular weight of 441.56 g/mol. Its IUPAC name is 3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)prop-2-en-1-one
PubChem CID44522263
Molecular FormulaC25H23N5OS
Molecular Weight441.56 g/mol
Exact Mass441.16
IUPAC Name3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)prop-2-en-1-one
SMILESO=C(C=Cc1cn(-c2ccccc2)nc1-c1cccs1)N1CCN(c2ccncc2)CC1
InChIInChI=1S/C25H23N5OS/c31-24(29-16-14-28(15-17-29)21-10-12-26-13-11-21)9-8-20-19-30(22-5-2-1-3-6-22)27-25(20)23-7-4-18-32-23/h1-13,18-19H,14-17H2
InChIKeyKXGNETQDDYBLBM-UHFFFAOYSA-N
XLogP4.36
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.56
LogP ≤ 54.36
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-pyridin-4-ylpiperazin-1-yl)prop-2-en-1-one?
The IUPAC name of 3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)prop-2-en-1-one (CID 44522263) is 3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)prop-2-en-1-one.
What is the SMILES notation for 3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)prop-2-en-1-one?
The canonical SMILES for 3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)prop-2-en-1-one is O=C(C=Cc1cn(-c2ccccc2)nc1-c1cccs1)N1CCN(c2ccncc2)CC1.
What is the InChIKey of 3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)prop-2-en-1-one?
The InChIKey is KXGNETQDDYBLBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5OS/c31-24(29-16-14-28(15-17-29)21-10-12-26-13-11-21)9-8-20-19-30(22-5-2-1-3-6-22)27-25(20)23-7-4-18-32-23/h1-13,18-19H,14-17H2.
What are the key properties of 3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)prop-2-en-1-one?
3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)prop-2-en-1-one has a molecular weight of 441.56 g/mol, XLogP of 4.36, 5 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-pyridin-4-ylpiperazin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 44522263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).