(Z)-3-(dimethylamino)-2-fluoroprop-2-enal;ethyl 5-amino-1-[(2-fluorophenyl)methyl]pyrazole-3-carboxylate;ethyl 5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboxylate;5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[3,4-b]pyridine-3-carbonitrile;5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboxamide

C62H53F8N15O6 — CID 158955760

About (Z)-3-(dimethylamino)-2-fluoroprop-2-enal;ethyl 5-amino-1-[(2-fluorophenyl)methyl]pyrazole-3-carboxylate;ethyl 5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboxylate;5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[3,4-b]pyridine-3-carbonitrile;5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboxamide

(Z)-3-(dimethylamino)-2-fluoroprop-2-enal;ethyl 5-amino-1-[(2-fluorophenyl)methyl]pyrazole-3-carboxylate;ethyl 5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboxylate;5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[3,4-b]pyridine-3-carbonitrile;5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboxamide (PubChem CID 158955760) has the molecular formula C62H53F8N15O6 and a molecular weight of 1256.19 g/mol. Its IUPAC name is (Z)-3-(dimethylamino)-2-fluoroprop-2-enal;ethyl 5-amino-1-[(2-fluorophenyl)methyl]pyrazole-3-carboxylate;ethyl 5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboxylate;5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[3,4-b]pyridine-3-carbonitrile;5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: (Z)-3-(dimethylamino)-2-fluoroprop-2-enal;ethyl 5-amino-1-[(2-fluorophenyl)methyl]pyrazole-3-carboxylate;ethyl 5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboxylate;5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[3,4-b]pyridine-3-carbonitrile;5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboxamide
• PubChem CID: 158955760
• Molecular Formula: C62H53F8N15O6
• Molecular Weight: 1256.19 g/mol
• Exact Mass: 1255.42
• IUPAC Name: (Z)-3-(dimethylamino)-2-fluoroprop-2-enal;ethyl 5-amino-1-[(2-fluorophenyl)methyl]pyrazole-3-carboxylate;ethyl 5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboxylate;5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[3,4-b]pyridine-3-carbonitrile;5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboxamide
• SMILES: CCOC(=O)c1cc(N)n(Cc2ccccc2F)n1.CCOC(=O)c1nn(Cc2ccccc2F)c2ncc(F)cc12.CN(C)/C=C(\F)C=O.N#Cc1nn(Cc2ccccc2F)c2ncc(F)cc12.NC(=O)c1nn(Cc2ccccc2F)c2ncc(F)cc12
• InChI: InChI=1S/C16H13F2N3O2.C14H10F2N4O.C14H8F2N4.C13H14FN3O2.C5H8FNO/c1-2-23-16(22)14-12-7-11(17)8-19-15(12)21(20-14)9-10-5-3-4-6-13(10)18;15-9-5-10-12(13(17)21)19-20(14(10)18-6-9)7-8-3-1-2-4-11(8)16;15-10-5-11-13(6-17)19-20(14(11)18-7-10)8-9-3-1-2-4-12(9)16;1-2-19-13(18)11-7-12(15)17(16-11)8-9-5-3-4-6-10(9)14;1-7(2)3-5(6)4-8/h3-8H,2,9H2,1H3;1-6H,7H2,(H2,17,21);1-5,7H,8H2;3-7H,2,8,15H2,1H3;3-4H,1-2H3/b;;;;5-3-
• InChIKey: JLZGDKAPMBECPG-XOSUCWMMSA-N
• XLogP: 9.81
• TPSA: 275.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 15
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1256.19
LogP ≤ 5	9.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(dimethylamino)-2-fluoroprop-2-enal;ethyl 5-amino-1-[(2-fluorophenyl)methyl]pyrazole-3-carboxylate;ethyl 5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboxylate;5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[3,4-b]pyridine-3-carbonitrile;5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboxamide?

The IUPAC name of (Z)-3-(dimethylamino)-2-fluoroprop-2-enal;ethyl 5-amino-1-[(2-fluorophenyl)methyl]pyrazole-3-carboxylate;ethyl 5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboxylate;5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[3,4-b]pyridine-3-carbonitrile;5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboxamide (CID 158955760) is (Z)-3-(dimethylamino)-2-fluoroprop-2-enal;ethyl 5-amino-1-[(2-fluorophenyl)methyl]pyrazole-3-carboxylate;ethyl 5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboxylate;5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[3,4-b]pyridine-3-carbonitrile;5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboxamide.

What is the SMILES notation for (Z)-3-(dimethylamino)-2-fluoroprop-2-enal;ethyl 5-amino-1-[(2-fluorophenyl)methyl]pyrazole-3-carboxylate;ethyl 5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboxylate;5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[3,4-b]pyridine-3-carbonitrile;5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboxamide?

The canonical SMILES for (Z)-3-(dimethylamino)-2-fluoroprop-2-enal;ethyl 5-amino-1-[(2-fluorophenyl)methyl]pyrazole-3-carboxylate;ethyl 5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboxylate;5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[3,4-b]pyridine-3-carbonitrile;5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboxamide is CCOC(=O)c1cc(N)n(Cc2ccccc2F)n1.CCOC(=O)c1nn(Cc2ccccc2F)c2ncc(F)cc12.CN(C)/C=C(\F)C=O.N#Cc1nn(Cc2ccccc2F)c2ncc(F)cc12.NC(=O)c1nn(Cc2ccccc2F)c2ncc(F)cc12.

What is the InChIKey of (Z)-3-(dimethylamino)-2-fluoroprop-2-enal;ethyl 5-amino-1-[(2-fluorophenyl)methyl]pyrazole-3-carboxylate;ethyl 5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboxylate;5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[3,4-b]pyridine-3-carbonitrile;5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboxamide?

The InChIKey is JLZGDKAPMBECPG-XOSUCWMMSA-N. The full InChI is InChI=1S/C16H13F2N3O2.C14H10F2N4O.C14H8F2N4.C13H14FN3O2.C5H8FNO/c1-2-23-16(22)14-12-7-11(17)8-19-15(12)21(20-14)9-10-5-3-4-6-13(10)18;15-9-5-10-12(13(17)21)19-20(14(10)18-6-9)7-8-3-1-2-4-11(8)16;15-10-5-11-13(6-17)19-20(14(11)18-7-10)8-9-3-1-2-4-12(9)16;1-2-19-13(18)11-7-12(15)17(16-11)8-9-5-3-4-6-10(9)14;1-7(2)3-5(6)4-8/h3-8H,2,9H2,1H3;1-6H,7H2,(H2,17,21);1-5,7H,8H2;3-7H,2,8,15H2,1H3;3-4H,1-2H3/b;;;;5-3-.

What are the key properties of (Z)-3-(dimethylamino)-2-fluoroprop-2-enal;ethyl 5-amino-1-[(2-fluorophenyl)methyl]pyrazole-3-carboxylate;ethyl 5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboxylate;5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[3,4-b]pyridine-3-carbonitrile;5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboxamide?

(Z)-3-(dimethylamino)-2-fluoroprop-2-enal;ethyl 5-amino-1-[(2-fluorophenyl)methyl]pyrazole-3-carboxylate;ethyl 5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboxylate;5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[3,4-b]pyridine-3-carbonitrile;5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboxamide has a molecular weight of 1256.19 g/mol, XLogP of 9.81, 15 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-(dimethylamino)-2-fluoroprop-2-enal;ethyl 5-amino-1-[(2-fluorophenyl)methyl]pyrazole-3-carboxylate;ethyl 5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboxylate;5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[3,4-b]pyridine-3-carbonitrile;5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboxamide is sourced from PubChem (CID 158955760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).