(4Z)-4-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-5-propyl-2-(2,3,5,6-tetrafluorophenyl)pyrazol-3-one

C26H18F4N4OS — CID 171344952

IUPAC(4Z)-4-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-5-propyl-2-(2,3,5,6-tetrafluorophenyl)pyrazol-3-one
SMILESCCCC1=NN(c2c(F)c(F)cc(F)c2F)C(=O)/C1=C\c1cn(-c2ccccc2)nc1-c1cccs1
InChIInChI=1S/C26H18F4N4OS/c1-2-7-20-17(26(35)34(31-20)25-22(29)18(27)13-19(28)23(25)30)12-15-14-33(16-8-4-3-5-9-16)32-24(15)21-10-6-11-36-21/h3-6,8-14H,2,7H2,1H3/b17-12-
InChIKeyOBRWSRVVSOOVID-ATVHPVEESA-N
MW510.52 g/mol
LogP6.74
Rot. Bonds6

About (4Z)-4-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-5-propyl-2-(2,3,5,6-tetrafluorophenyl)pyrazol-3-one

(4Z)-4-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-5-propyl-2-(2,3,5,6-tetrafluorophenyl)pyrazol-3-one (PubChem CID 171344952) has the molecular formula C26H18F4N4OS and a molecular weight of 510.52 g/mol. Its IUPAC name is (4Z)-4-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-5-propyl-2-(2,3,5,6-tetrafluorophenyl)pyrazol-3-one.

Molecular Properties

Compound Name(4Z)-4-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-5-propyl-2-(2,3,5,6-tetrafluorophenyl)pyrazol-3-one
PubChem CID171344952
Molecular FormulaC26H18F4N4OS
Molecular Weight510.52 g/mol
Exact Mass510.11
IUPAC Name(4Z)-4-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-5-propyl-2-(2,3,5,6-tetrafluorophenyl)pyrazol-3-one
SMILESCCCC1=NN(c2c(F)c(F)cc(F)c2F)C(=O)/C1=C\c1cn(-c2ccccc2)nc1-c1cccs1
InChIInChI=1S/C26H18F4N4OS/c1-2-7-20-17(26(35)34(31-20)25-22(29)18(27)13-19(28)23(25)30)12-15-14-33(16-8-4-3-5-9-16)32-24(15)21-10-6-11-36-21/h3-6,8-14H,2,7H2,1H3/b17-12-
InChIKeyOBRWSRVVSOOVID-ATVHPVEESA-N
XLogP6.74
TPSA50.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.52
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (4Z)-4-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-5-propyl-2-(2,3,5,6-tetrafluorophenyl)pyrazol-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 2814851
CID 2814851
CID 2312348
CID 2312348
CID 2336084
CID 2336084
CID 3749369
CID 3749369
CID 5161671
CID 5161671
CID 45184368
CID 45184368
CID 1902746
CID 1902746
CID 6904822
CID 6904822
CID 6904937
CID 6904937
CID 16308031
CID 16308031
CID 24981883
CID 24981883
CID 44522263
CID 44522263

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-5-propyl-2-(2,3,5,6-tetrafluorophenyl)pyrazol-3-one?
The IUPAC name of (4Z)-4-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-5-propyl-2-(2,3,5,6-tetrafluorophenyl)pyrazol-3-one (CID 171344952) is (4Z)-4-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-5-propyl-2-(2,3,5,6-tetrafluorophenyl)pyrazol-3-one.
What is the SMILES notation for (4Z)-4-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-5-propyl-2-(2,3,5,6-tetrafluorophenyl)pyrazol-3-one?
The canonical SMILES for (4Z)-4-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-5-propyl-2-(2,3,5,6-tetrafluorophenyl)pyrazol-3-one is CCCC1=NN(c2c(F)c(F)cc(F)c2F)C(=O)/C1=C\c1cn(-c2ccccc2)nc1-c1cccs1.
What is the InChIKey of (4Z)-4-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-5-propyl-2-(2,3,5,6-tetrafluorophenyl)pyrazol-3-one?
The InChIKey is OBRWSRVVSOOVID-ATVHPVEESA-N. The full InChI is InChI=1S/C26H18F4N4OS/c1-2-7-20-17(26(35)34(31-20)25-22(29)18(27)13-19(28)23(25)30)12-15-14-33(16-8-4-3-5-9-16)32-24(15)21-10-6-11-36-21/h3-6,8-14H,2,7H2,1H3/b17-12-.
What are the key properties of (4Z)-4-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-5-propyl-2-(2,3,5,6-tetrafluorophenyl)pyrazol-3-one?
(4Z)-4-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-5-propyl-2-(2,3,5,6-tetrafluorophenyl)pyrazol-3-one has a molecular weight of 510.52 g/mol, XLogP of 6.74, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-5-propyl-2-(2,3,5,6-tetrafluorophenyl)pyrazol-3-one is sourced from PubChem (CID 171344952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).