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

C30H31N3O2 — CID 25340015

IUPAC(2S,4E)-2-tert-butyl-4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid
SMILESCc1nn(-c2ccccc2)c(C)c1/C=C1\C[C@H](C(C)(C)C)Cc2c1nc1ccccc1c2C(=O)O
InChIInChI=1S/C30H31N3O2/c1-18-24(19(2)33(32-18)22-11-7-6-8-12-22)16-20-15-21(30(3,4)5)17-25-27(29(34)35)23-13-9-10-14-26(23)31-28(20)25/h6-14,16,21H,15,17H2,1-5H3,(H,34,35)/b20-16+/t21-/m0/s1
InChIKeyTXTSUCDEUNVKTK-UZLGTAQGSA-N
MW465.60 g/mol
LogP6.88
Rot. Bonds3

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

(2S,4E)-2-tert-butyl-4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid (PubChem CID 25340015) has the molecular formula C30H31N3O2 and a molecular weight of 465.60 g/mol. Its IUPAC name is (2S,4E)-2-tert-butyl-4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid.

Molecular Properties

Compound Name(2S,4E)-2-tert-butyl-4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid
PubChem CID25340015
Molecular FormulaC30H31N3O2
Molecular Weight465.60 g/mol
Exact Mass465.24
IUPAC Name(2S,4E)-2-tert-butyl-4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid
SMILESCc1nn(-c2ccccc2)c(C)c1/C=C1\C[C@H](C(C)(C)C)Cc2c1nc1ccccc1c2C(=O)O
InChIInChI=1S/C30H31N3O2/c1-18-24(19(2)33(32-18)22-11-7-6-8-12-22)16-20-15-21(30(3,4)5)17-25-27(29(34)35)23-13-9-10-14-26(23)31-28(20)25/h6-14,16,21H,15,17H2,1-5H3,(H,34,35)/b20-16+/t21-/m0/s1
InChIKeyTXTSUCDEUNVKTK-UZLGTAQGSA-N
XLogP6.88
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.60
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-tert-butyl-4-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid
CID 5099436
2-tert-butyl-4-[(4-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid
CID 3670537
2-tert-butyl-4-[(3-fluorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid
CID 5219614
(2S,4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-tert-butyl-2,3-dihydro-1H-acridine-9-carboxylic acid
CID 7435481
2-tert-butyl-4-[(4-phenylmethoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid
CID 3434221
2-tert-butyl-4-[[2-(difluoromethoxy)phenyl]methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid
CID 3875872
(2S,4E)-4-(1,3-benzodioxol-5-ylmethylidene)-2-tert-butyl-2,3-dihydro-1H-acridine-9-carboxylate
CID 7062596
cyanomethyl 2-tert-butyl-4-[(4-methoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
CID 5040439
[2-(azepan-1-yl)-2-oxoethyl] (4E)-2-tert-butyl-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
CID 6038975
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (2S,4E)-2-tert-butyl-4-[(4-methoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
CID 98409156
(2R,4Z)-4-(furan-2-ylmethylidene)-2-methyl-2,3-dihydro-1H-acridine-9-carboxylic acid
CID 7716509
(4E)-2-methyl-4-[(4-methylphenyl)methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid
CID 8864603

Frequently Asked Questions

What is the IUPAC name of (2S,4E)-2-tert-butyl-4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid?
The IUPAC name of (2S,4E)-2-tert-butyl-4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid (CID 25340015) is (2S,4E)-2-tert-butyl-4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid.
What is the SMILES notation for (2S,4E)-2-tert-butyl-4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid?
The canonical SMILES for (2S,4E)-2-tert-butyl-4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid is Cc1nn(-c2ccccc2)c(C)c1/C=C1\C[C@H](C(C)(C)C)Cc2c1nc1ccccc1c2C(=O)O.
What is the InChIKey of (2S,4E)-2-tert-butyl-4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid?
The InChIKey is TXTSUCDEUNVKTK-UZLGTAQGSA-N. The full InChI is InChI=1S/C30H31N3O2/c1-18-24(19(2)33(32-18)22-11-7-6-8-12-22)16-20-15-21(30(3,4)5)17-25-27(29(34)35)23-13-9-10-14-26(23)31-28(20)25/h6-14,16,21H,15,17H2,1-5H3,(H,34,35)/b20-16+/t21-/m0/s1.
What are the key properties of (2S,4E)-2-tert-butyl-4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid?
(2S,4E)-2-tert-butyl-4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid has a molecular weight of 465.60 g/mol, XLogP of 6.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4E)-2-tert-butyl-4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid is sourced from PubChem (CID 25340015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).