(4Z)-4-[[1-(1,1-dioxothiolan-3-yl)pyrazol-4-yl]methylidene]-7-methyl-2,3-dihydro-1H-acridine-9-carboxylic acid

C23H23N3O4S — CID 132968597

IUPAC(4Z)-4-[[1-(1,1-dioxothiolan-3-yl)pyrazol-4-yl]methylidene]-7-methyl-2,3-dihydro-1H-acridine-9-carboxylic acid
SMILESCc1ccc2nc3c(c(C(=O)O)c2c1)CCC/C3=C/c1cnn(C2CCS(=O)(=O)C2)c1
InChIInChI=1S/C23H23N3O4S/c1-14-5-6-20-19(9-14)21(23(27)28)18-4-2-3-16(22(18)25-20)10-15-11-24-26(12-15)17-7-8-31(29,30)13-17/h5-6,9-12,17H,2-4,7-8,13H2,1H3,(H,27,28)/b16-10-
InChIKeyGHXTYFPNDZRVPE-YBEGLDIGSA-N
MW437.52 g/mol
LogP3.67
Rot. Bonds3

About (4Z)-4-[[1-(1,1-dioxothiolan-3-yl)pyrazol-4-yl]methylidene]-7-methyl-2,3-dihydro-1H-acridine-9-carboxylic acid

(4Z)-4-[[1-(1,1-dioxothiolan-3-yl)pyrazol-4-yl]methylidene]-7-methyl-2,3-dihydro-1H-acridine-9-carboxylic acid (PubChem CID 132968597) has the molecular formula C23H23N3O4S and a molecular weight of 437.52 g/mol. Its IUPAC name is (4Z)-4-[[1-(1,1-dioxothiolan-3-yl)pyrazol-4-yl]methylidene]-7-methyl-2,3-dihydro-1H-acridine-9-carboxylic acid.

Molecular Properties

Compound Name(4Z)-4-[[1-(1,1-dioxothiolan-3-yl)pyrazol-4-yl]methylidene]-7-methyl-2,3-dihydro-1H-acridine-9-carboxylic acid
PubChem CID132968597
Molecular FormulaC23H23N3O4S
Molecular Weight437.52 g/mol
Exact Mass437.14
IUPAC Name(4Z)-4-[[1-(1,1-dioxothiolan-3-yl)pyrazol-4-yl]methylidene]-7-methyl-2,3-dihydro-1H-acridine-9-carboxylic acid
SMILESCc1ccc2nc3c(c(C(=O)O)c2c1)CCC/C3=C/c1cnn(C2CCS(=O)(=O)C2)c1
InChIInChI=1S/C23H23N3O4S/c1-14-5-6-20-19(9-14)21(23(27)28)18-4-2-3-16(22(18)25-20)10-15-11-24-26(12-15)17-7-8-31(29,30)13-17/h5-6,9-12,17H,2-4,7-8,13H2,1H3,(H,27,28)/b16-10-
InChIKeyGHXTYFPNDZRVPE-YBEGLDIGSA-N
XLogP3.67
TPSA102.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.52
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[[1-(1,1-dioxothiolan-3-yl)pyrazol-4-yl]methylidene]-7-methyl-2,3-dihydro-1H-acridine-9-carboxylic acid?
The IUPAC name of (4Z)-4-[[1-(1,1-dioxothiolan-3-yl)pyrazol-4-yl]methylidene]-7-methyl-2,3-dihydro-1H-acridine-9-carboxylic acid (CID 132968597) is (4Z)-4-[[1-(1,1-dioxothiolan-3-yl)pyrazol-4-yl]methylidene]-7-methyl-2,3-dihydro-1H-acridine-9-carboxylic acid.
What is the SMILES notation for (4Z)-4-[[1-(1,1-dioxothiolan-3-yl)pyrazol-4-yl]methylidene]-7-methyl-2,3-dihydro-1H-acridine-9-carboxylic acid?
The canonical SMILES for (4Z)-4-[[1-(1,1-dioxothiolan-3-yl)pyrazol-4-yl]methylidene]-7-methyl-2,3-dihydro-1H-acridine-9-carboxylic acid is Cc1ccc2nc3c(c(C(=O)O)c2c1)CCC/C3=C/c1cnn(C2CCS(=O)(=O)C2)c1.
What is the InChIKey of (4Z)-4-[[1-(1,1-dioxothiolan-3-yl)pyrazol-4-yl]methylidene]-7-methyl-2,3-dihydro-1H-acridine-9-carboxylic acid?
The InChIKey is GHXTYFPNDZRVPE-YBEGLDIGSA-N. The full InChI is InChI=1S/C23H23N3O4S/c1-14-5-6-20-19(9-14)21(23(27)28)18-4-2-3-16(22(18)25-20)10-15-11-24-26(12-15)17-7-8-31(29,30)13-17/h5-6,9-12,17H,2-4,7-8,13H2,1H3,(H,27,28)/b16-10-.
What are the key properties of (4Z)-4-[[1-(1,1-dioxothiolan-3-yl)pyrazol-4-yl]methylidene]-7-methyl-2,3-dihydro-1H-acridine-9-carboxylic acid?
(4Z)-4-[[1-(1,1-dioxothiolan-3-yl)pyrazol-4-yl]methylidene]-7-methyl-2,3-dihydro-1H-acridine-9-carboxylic acid has a molecular weight of 437.52 g/mol, XLogP of 3.67, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[[1-(1,1-dioxothiolan-3-yl)pyrazol-4-yl]methylidene]-7-methyl-2,3-dihydro-1H-acridine-9-carboxylic acid is sourced from PubChem (CID 132968597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).