2-tert-butyl-4-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid

C29H28ClN3O2 — CID 5099436

IUPAC2-tert-butyl-4-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid
SMILESCc1nn(-c2ccccc2)c(Cl)c1C=C1CC(C(C)(C)C)Cc2c1nc1ccccc1c2C(=O)O
InChIInChI=1S/C29H28ClN3O2/c1-17-22(27(30)33(32-17)20-10-6-5-7-11-20)15-18-14-19(29(2,3)4)16-23-25(28(34)35)21-12-8-9-13-24(21)31-26(18)23/h5-13,15,19H,14,16H2,1-4H3,(H,34,35)
InChIKeyBZBKBBJAVVSWHX-UHFFFAOYSA-N
MW486.02 g/mol
LogP7.23
Rot. Bonds3

About 2-tert-butyl-4-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid

2-tert-butyl-4-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid (PubChem CID 5099436) has the molecular formula C29H28ClN3O2 and a molecular weight of 486.02 g/mol. Its IUPAC name is 2-tert-butyl-4-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-4-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid
PubChem CID5099436
Molecular FormulaC29H28ClN3O2
Molecular Weight486.02 g/mol
Exact Mass485.19
IUPAC Name2-tert-butyl-4-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid
SMILESCc1nn(-c2ccccc2)c(Cl)c1C=C1CC(C(C)(C)C)Cc2c1nc1ccccc1c2C(=O)O
InChIInChI=1S/C29H28ClN3O2/c1-17-22(27(30)33(32-17)20-10-6-5-7-11-20)15-18-14-19(29(2,3)4)16-23-25(28(34)35)21-12-8-9-13-24(21)31-26(18)23/h5-13,15,19H,14,16H2,1-4H3,(H,34,35)
InChIKeyBZBKBBJAVVSWHX-UHFFFAOYSA-N
XLogP7.23
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.02
LogP ≤ 57.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid?
The IUPAC name of 2-tert-butyl-4-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid (CID 5099436) is 2-tert-butyl-4-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-4-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid?
The canonical SMILES for 2-tert-butyl-4-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid is Cc1nn(-c2ccccc2)c(Cl)c1C=C1CC(C(C)(C)C)Cc2c1nc1ccccc1c2C(=O)O.
What is the InChIKey of 2-tert-butyl-4-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid?
The InChIKey is BZBKBBJAVVSWHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClN3O2/c1-17-22(27(30)33(32-17)20-10-6-5-7-11-20)15-18-14-19(29(2,3)4)16-23-25(28(34)35)21-12-8-9-13-24(21)31-26(18)23/h5-13,15,19H,14,16H2,1-4H3,(H,34,35).
What are the key properties of 2-tert-butyl-4-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid?
2-tert-butyl-4-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid has a molecular weight of 486.02 g/mol, XLogP of 7.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid is sourced from PubChem (CID 5099436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).