(4Z)-4-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid

C26H21ClFN3O2 — CID 75458991

IUPAC(4Z)-4-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid
SMILESCc1nn(Cc2ccc(F)cc2)c(Cl)c1/C=C1/CCCc2c1nc1ccccc1c2C(=O)O
InChIInChI=1S/C26H21ClFN3O2/c1-15-21(25(27)31(30-15)14-16-9-11-18(28)12-10-16)13-17-5-4-7-20-23(26(32)33)19-6-2-3-8-22(19)29-24(17)20/h2-3,6,8-13H,4-5,7,14H2,1H3,(H,32,33)/b17-13-
InChIKeyJXHLXOJYMMOSNM-LGMDPLHJSA-N
MW461.92 g/mol
LogP6.16
Rot. Bonds4

About (4Z)-4-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid

(4Z)-4-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid (PubChem CID 75458991) has the molecular formula C26H21ClFN3O2 and a molecular weight of 461.92 g/mol. Its IUPAC name is (4Z)-4-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid.

Molecular Properties

Compound Name(4Z)-4-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid
PubChem CID75458991
Molecular FormulaC26H21ClFN3O2
Molecular Weight461.92 g/mol
Exact Mass461.13
IUPAC Name(4Z)-4-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid
SMILESCc1nn(Cc2ccc(F)cc2)c(Cl)c1/C=C1/CCCc2c1nc1ccccc1c2C(=O)O
InChIInChI=1S/C26H21ClFN3O2/c1-15-21(25(27)31(30-15)14-16-9-11-18(28)12-10-16)13-17-5-4-7-20-23(26(32)33)19-6-2-3-8-22(19)29-24(17)20/h2-3,6,8-13H,4-5,7,14H2,1H3,(H,32,33)/b17-13-
InChIKeyJXHLXOJYMMOSNM-LGMDPLHJSA-N
XLogP6.16
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.92
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4E)-4-[(2,6-difluorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid
CID 6107892
(4E)-4-[(4-chlorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid
CID 6245839
(4Z)-4-[(3,4-dichlorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid
CID 86767876
4-[(4-hydroxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid
CID 3748703
4-[(3-methylphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid
CID 3377356
(4E)-4-[(2-ethoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid
CID 7946315
4-[(2-ethoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid
CID 3533177
(4E)-2-benzyl-4-[(4-fluorophenyl)methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid
CID 6154754
(4E)-4-[(2,6-dichlorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
CID 7946327
1-[(4Z)-4-[(4-fluorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carbonyl]-7-methyl-1,4-diazepan-5-one
CID 166214872
(4Z)-4-(pyridin-3-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylic acid
CID 51109672
5-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 8833290

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid?
The IUPAC name of (4Z)-4-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid (CID 75458991) is (4Z)-4-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid.
What is the SMILES notation for (4Z)-4-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid?
The canonical SMILES for (4Z)-4-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid is Cc1nn(Cc2ccc(F)cc2)c(Cl)c1/C=C1/CCCc2c1nc1ccccc1c2C(=O)O.
What is the InChIKey of (4Z)-4-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid?
The InChIKey is JXHLXOJYMMOSNM-LGMDPLHJSA-N. The full InChI is InChI=1S/C26H21ClFN3O2/c1-15-21(25(27)31(30-15)14-16-9-11-18(28)12-10-16)13-17-5-4-7-20-23(26(32)33)19-6-2-3-8-22(19)29-24(17)20/h2-3,6,8-13H,4-5,7,14H2,1H3,(H,32,33)/b17-13-.
What are the key properties of (4Z)-4-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid?
(4Z)-4-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid has a molecular weight of 461.92 g/mol, XLogP of 6.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid is sourced from PubChem (CID 75458991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).