5-[(4E)-4-[[2,4-bis[(2S)-2-methylpiperidin-1-yl]-5-nitrophenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]-2-chlorobenzoic acid

C30H34ClN5O5 — CID 126337515

About 5-[(4E)-4-[[2,4-bis[(2S)-2-methylpiperidin-1-yl]-5-nitrophenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]-2-chlorobenzoic acid

5-[(4E)-4-[[2,4-bis[(2S)-2-methylpiperidin-1-yl]-5-nitrophenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]-2-chlorobenzoic acid (PubChem CID 126337515) has the molecular formula C30H34ClN5O5 and a molecular weight of 580.09 g/mol. Its IUPAC name is 5-[(4E)-4-[[2,4-bis[(2S)-2-methylpiperidin-1-yl]-5-nitrophenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]-2-chlorobenzoic acid.

Molecular Properties

• Compound Name: 5-[(4E)-4-[[2,4-bis[(2S)-2-methylpiperidin-1-yl]-5-nitrophenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]-2-chlorobenzoic acid
• PubChem CID: 126337515
• Molecular Formula: C30H34ClN5O5
• Molecular Weight: 580.09 g/mol
• Exact Mass: 579.22
• IUPAC Name: 5-[(4E)-4-[[2,4-bis[(2S)-2-methylpiperidin-1-yl]-5-nitrophenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]-2-chlorobenzoic acid
• SMILES: CC1=NN(c2ccc(Cl)c(C(=O)O)c2)C(=O)/C1=C/c1cc([N+](=O)[O-])c(N2CCCC[C@@H]2C)cc1N1CCCC[C@@H]1C
• InChI: InChI=1S/C30H34ClN5O5/c1-18-8-4-6-12-33(18)26-17-27(34-13-7-5-9-19(34)2)28(36(40)41)15-21(26)14-23-20(3)32-35(29(23)37)22-10-11-25(31)24(16-22)30(38)39/h10-11,14-19H,4-9,12-13H2,1-3H3,(H,38,39)/b23-14+/t18-,19-/m0/s1
• InChIKey: CAANCQSKAFKEMZ-DENSEHQSSA-N
• XLogP: 6.51
• TPSA: 119.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.09
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(4E)-4-[[2,4-bis[(2S)-2-methylpiperidin-1-yl]-5-nitrophenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]-2-chlorobenzoic acid?

The IUPAC name of 5-[(4E)-4-[[2,4-bis[(2S)-2-methylpiperidin-1-yl]-5-nitrophenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]-2-chlorobenzoic acid (CID 126337515) is 5-[(4E)-4-[[2,4-bis[(2S)-2-methylpiperidin-1-yl]-5-nitrophenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]-2-chlorobenzoic acid.

What is the SMILES notation for 5-[(4E)-4-[[2,4-bis[(2S)-2-methylpiperidin-1-yl]-5-nitrophenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]-2-chlorobenzoic acid?

The canonical SMILES for 5-[(4E)-4-[[2,4-bis[(2S)-2-methylpiperidin-1-yl]-5-nitrophenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]-2-chlorobenzoic acid is CC1=NN(c2ccc(Cl)c(C(=O)O)c2)C(=O)/C1=C/c1cc([N+](=O)[O-])c(N2CCCC[C@@H]2C)cc1N1CCCC[C@@H]1C.

What is the InChIKey of 5-[(4E)-4-[[2,4-bis[(2S)-2-methylpiperidin-1-yl]-5-nitrophenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]-2-chlorobenzoic acid?

The InChIKey is CAANCQSKAFKEMZ-DENSEHQSSA-N. The full InChI is InChI=1S/C30H34ClN5O5/c1-18-8-4-6-12-33(18)26-17-27(34-13-7-5-9-19(34)2)28(36(40)41)15-21(26)14-23-20(3)32-35(29(23)37)22-10-11-25(31)24(16-22)30(38)39/h10-11,14-19H,4-9,12-13H2,1-3H3,(H,38,39)/b23-14+/t18-,19-/m0/s1.

What are the key properties of 5-[(4E)-4-[[2,4-bis[(2S)-2-methylpiperidin-1-yl]-5-nitrophenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]-2-chlorobenzoic acid?

5-[(4E)-4-[[2,4-bis[(2S)-2-methylpiperidin-1-yl]-5-nitrophenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]-2-chlorobenzoic acid has a molecular weight of 580.09 g/mol, XLogP of 6.51, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4E)-4-[[2,4-bis[(2S)-2-methylpiperidin-1-yl]-5-nitrophenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]-2-chlorobenzoic acid is sourced from PubChem (CID 126337515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).