(4Z)-4-[[1-acetyl-3-(4-fluorophenyl)pyrazol-4-yl]methylidene]-5,16-dithia-2,7-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),6,10(15)-triene-3,8-dione

C24H17FN4O3S2 — CID 1258245

IUPAC(4Z)-4-[[1-acetyl-3-(4-fluorophenyl)pyrazol-4-yl]methylidene]-5,16-dithia-2,7-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),6,10(15)-triene-3,8-dione
SMILESCC(=O)n1cc(/C=c2\sc3nc(=O)c4c5c(sc4n3c2=O)CCCC5)c(-c2ccc(F)cc2)n1
InChIInChI=1S/C24H17FN4O3S2/c1-12(30)28-11-14(20(27-28)13-6-8-15(25)9-7-13)10-18-22(32)29-23-19(21(31)26-24(29)34-18)16-4-2-3-5-17(16)33-23/h6-11H,2-5H2,1H3/b18-10-
InChIKeyQEUSHMLSQZDEGV-ZDLGFXPLSA-N
MW492.56 g/mol
LogP3.42
Rot. Bonds2

About (4Z)-4-[[1-acetyl-3-(4-fluorophenyl)pyrazol-4-yl]methylidene]-5,16-dithia-2,7-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),6,10(15)-triene-3,8-dione

(4Z)-4-[[1-acetyl-3-(4-fluorophenyl)pyrazol-4-yl]methylidene]-5,16-dithia-2,7-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),6,10(15)-triene-3,8-dione (PubChem CID 1258245) has the molecular formula C24H17FN4O3S2 and a molecular weight of 492.56 g/mol. Its IUPAC name is (4Z)-4-[[1-acetyl-3-(4-fluorophenyl)pyrazol-4-yl]methylidene]-5,16-dithia-2,7-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),6,10(15)-triene-3,8-dione.

Molecular Properties

Compound Name(4Z)-4-[[1-acetyl-3-(4-fluorophenyl)pyrazol-4-yl]methylidene]-5,16-dithia-2,7-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),6,10(15)-triene-3,8-dione
PubChem CID1258245
Molecular FormulaC24H17FN4O3S2
Molecular Weight492.56 g/mol
Exact Mass492.07
IUPAC Name(4Z)-4-[[1-acetyl-3-(4-fluorophenyl)pyrazol-4-yl]methylidene]-5,16-dithia-2,7-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),6,10(15)-triene-3,8-dione
SMILESCC(=O)n1cc(/C=c2\sc3nc(=O)c4c5c(sc4n3c2=O)CCCC5)c(-c2ccc(F)cc2)n1
InChIInChI=1S/C24H17FN4O3S2/c1-12(30)28-11-14(20(27-28)13-6-8-15(25)9-7-13)10-18-22(32)29-23-19(21(31)26-24(29)34-18)16-4-2-3-5-17(16)33-23/h6-11H,2-5H2,1H3/b18-10-
InChIKeyQEUSHMLSQZDEGV-ZDLGFXPLSA-N
XLogP3.42
TPSA86.33 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.56
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze (4Z)-4-[[1-acetyl-3-(4-fluorophenyl)pyrazol-4-yl]methylidene]-5,16-dithia-2,7-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),6,10(15)-triene-3,8-dione with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[[1-acetyl-3-(4-fluorophenyl)pyrazol-4-yl]methylidene]-5,16-dithia-2,7-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),6,10(15)-triene-3,8-dione?
The IUPAC name of (4Z)-4-[[1-acetyl-3-(4-fluorophenyl)pyrazol-4-yl]methylidene]-5,16-dithia-2,7-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),6,10(15)-triene-3,8-dione (CID 1258245) is (4Z)-4-[[1-acetyl-3-(4-fluorophenyl)pyrazol-4-yl]methylidene]-5,16-dithia-2,7-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),6,10(15)-triene-3,8-dione.
What is the SMILES notation for (4Z)-4-[[1-acetyl-3-(4-fluorophenyl)pyrazol-4-yl]methylidene]-5,16-dithia-2,7-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),6,10(15)-triene-3,8-dione?
The canonical SMILES for (4Z)-4-[[1-acetyl-3-(4-fluorophenyl)pyrazol-4-yl]methylidene]-5,16-dithia-2,7-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),6,10(15)-triene-3,8-dione is CC(=O)n1cc(/C=c2\sc3nc(=O)c4c5c(sc4n3c2=O)CCCC5)c(-c2ccc(F)cc2)n1.
What is the InChIKey of (4Z)-4-[[1-acetyl-3-(4-fluorophenyl)pyrazol-4-yl]methylidene]-5,16-dithia-2,7-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),6,10(15)-triene-3,8-dione?
The InChIKey is QEUSHMLSQZDEGV-ZDLGFXPLSA-N. The full InChI is InChI=1S/C24H17FN4O3S2/c1-12(30)28-11-14(20(27-28)13-6-8-15(25)9-7-13)10-18-22(32)29-23-19(21(31)26-24(29)34-18)16-4-2-3-5-17(16)33-23/h6-11H,2-5H2,1H3/b18-10-.
What are the key properties of (4Z)-4-[[1-acetyl-3-(4-fluorophenyl)pyrazol-4-yl]methylidene]-5,16-dithia-2,7-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),6,10(15)-triene-3,8-dione?
(4Z)-4-[[1-acetyl-3-(4-fluorophenyl)pyrazol-4-yl]methylidene]-5,16-dithia-2,7-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),6,10(15)-triene-3,8-dione has a molecular weight of 492.56 g/mol, XLogP of 3.42, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[[1-acetyl-3-(4-fluorophenyl)pyrazol-4-yl]methylidene]-5,16-dithia-2,7-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),6,10(15)-triene-3,8-dione is sourced from PubChem (CID 1258245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).