(4E)-4-[[3-(4-chlorophenyl)-1-(2-cyanoethyl)pyrazol-4-yl]methylidene]-2-ethyl-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid;hydrochloride

C28H25Cl2N5O2 — CID 42913328

About (4E)-4-[[3-(4-chlorophenyl)-1-(2-cyanoethyl)pyrazol-4-yl]methylidene]-2-ethyl-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid;hydrochloride

(4E)-4-[[3-(4-chlorophenyl)-1-(2-cyanoethyl)pyrazol-4-yl]methylidene]-2-ethyl-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid;hydrochloride (PubChem CID 42913328) has the molecular formula C28H25Cl2N5O2 and a molecular weight of 534.45 g/mol. Its IUPAC name is (4E)-4-[[3-(4-chlorophenyl)-1-(2-cyanoethyl)pyrazol-4-yl]methylidene]-2-ethyl-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid;hydrochloride.

Molecular Properties

• Compound Name: (4E)-4-[[3-(4-chlorophenyl)-1-(2-cyanoethyl)pyrazol-4-yl]methylidene]-2-ethyl-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid;hydrochloride
• PubChem CID: 42913328
• Molecular Formula: C28H25Cl2N5O2
• Molecular Weight: 534.45 g/mol
• Exact Mass: 533.14
• IUPAC Name: (4E)-4-[[3-(4-chlorophenyl)-1-(2-cyanoethyl)pyrazol-4-yl]methylidene]-2-ethyl-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid;hydrochloride
• SMILES: CCN1C/C(=C\c2cn(CCC#N)nc2-c2ccc(Cl)cc2)c2nc3ccccc3c(C(=O)O)c2C1.Cl
• InChI: InChI=1S/C28H24ClN5O2.ClH/c1-2-33-15-19(27-23(17-33)25(28(35)36)22-6-3-4-7-24(22)31-27)14-20-16-34(13-5-12-30)32-26(20)18-8-10-21(29)11-9-18;/h3-4,6-11,14,16H,2,5,13,15,17H2,1H3,(H,35,36);1H/b19-14+
• InChIKey: PVYNXUNOVVOKOZ-UGAWPWHASA-N
• XLogP: 6.16
• TPSA: 95.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.45
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[[3-(4-chlorophenyl)-1-(2-cyanoethyl)pyrazol-4-yl]methylidene]-2-ethyl-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid;hydrochloride?

The IUPAC name of (4E)-4-[[3-(4-chlorophenyl)-1-(2-cyanoethyl)pyrazol-4-yl]methylidene]-2-ethyl-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid;hydrochloride (CID 42913328) is (4E)-4-[[3-(4-chlorophenyl)-1-(2-cyanoethyl)pyrazol-4-yl]methylidene]-2-ethyl-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid;hydrochloride.

What is the SMILES notation for (4E)-4-[[3-(4-chlorophenyl)-1-(2-cyanoethyl)pyrazol-4-yl]methylidene]-2-ethyl-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid;hydrochloride?

The canonical SMILES for (4E)-4-[[3-(4-chlorophenyl)-1-(2-cyanoethyl)pyrazol-4-yl]methylidene]-2-ethyl-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid;hydrochloride is CCN1C/C(=C\c2cn(CCC#N)nc2-c2ccc(Cl)cc2)c2nc3ccccc3c(C(=O)O)c2C1.Cl.

What is the InChIKey of (4E)-4-[[3-(4-chlorophenyl)-1-(2-cyanoethyl)pyrazol-4-yl]methylidene]-2-ethyl-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid;hydrochloride?

The InChIKey is PVYNXUNOVVOKOZ-UGAWPWHASA-N. The full InChI is InChI=1S/C28H24ClN5O2.ClH/c1-2-33-15-19(27-23(17-33)25(28(35)36)22-6-3-4-7-24(22)31-27)14-20-16-34(13-5-12-30)32-26(20)18-8-10-21(29)11-9-18;/h3-4,6-11,14,16H,2,5,13,15,17H2,1H3,(H,35,36);1H/b19-14+;.

What are the key properties of (4E)-4-[[3-(4-chlorophenyl)-1-(2-cyanoethyl)pyrazol-4-yl]methylidene]-2-ethyl-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid;hydrochloride?

(4E)-4-[[3-(4-chlorophenyl)-1-(2-cyanoethyl)pyrazol-4-yl]methylidene]-2-ethyl-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid;hydrochloride has a molecular weight of 534.45 g/mol, XLogP of 6.16, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[[3-(4-chlorophenyl)-1-(2-cyanoethyl)pyrazol-4-yl]methylidene]-2-ethyl-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid;hydrochloride is sourced from PubChem (CID 42913328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).