1-benzylpyrazol-3-amine;2-[(1-benzylpyrazol-3-yl)amino]ethanol;4-(1-benzylpyrazol-3-yl)-1,4-oxazepan-6-ol;tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;2-(chloromethyl)oxirane;ethyl 2-[(1-benzylpyrazol-3-yl)amino]acetate;ethyl 2-bromoacetate;4-(1H-pyrazol-5-yl)-1,4-oxazepan-6-ol

C85H102BrCl2FN18O13 — CID 157070909

About 1-benzylpyrazol-3-amine;2-[(1-benzylpyrazol-3-yl)amino]ethanol;4-(1-benzylpyrazol-3-yl)-1,4-oxazepan-6-ol;tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;2-(chloromethyl)oxirane;ethyl 2-[(1-benzylpyrazol-3-yl)amino]acetate;ethyl 2-bromoacetate;4-(1H-pyrazol-5-yl)-1,4-oxazepan-6-ol

1-benzylpyrazol-3-amine;2-[(1-benzylpyrazol-3-yl)amino]ethanol;4-(1-benzylpyrazol-3-yl)-1,4-oxazepan-6-ol;tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;2-(chloromethyl)oxirane;ethyl 2-[(1-benzylpyrazol-3-yl)amino]acetate;ethyl 2-bromoacetate;4-(1H-pyrazol-5-yl)-1,4-oxazepan-6-ol (PubChem CID 157070909) has the molecular formula C85H102BrCl2FN18O13 and a molecular weight of 1753.67 g/mol. Its IUPAC name is 1-benzylpyrazol-3-amine;2-[(1-benzylpyrazol-3-yl)amino]ethanol;4-(1-benzylpyrazol-3-yl)-1,4-oxazepan-6-ol;tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;2-(chloromethyl)oxirane;ethyl 2-[(1-benzylpyrazol-3-yl)amino]acetate;ethyl 2-bromoacetate;4-(1H-pyrazol-5-yl)-1,4-oxazepan-6-ol.

Molecular Properties

• Compound Name: 1-benzylpyrazol-3-amine;2-[(1-benzylpyrazol-3-yl)amino]ethanol;4-(1-benzylpyrazol-3-yl)-1,4-oxazepan-6-ol;tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;2-(chloromethyl)oxirane;ethyl 2-[(1-benzylpyrazol-3-yl)amino]acetate;ethyl 2-bromoacetate;4-(1H-pyrazol-5-yl)-1,4-oxazepan-6-ol
• PubChem CID: 157070909
• Molecular Formula: C85H102BrCl2FN18O13
• Molecular Weight: 1753.67 g/mol
• Exact Mass: 1750.64
• IUPAC Name: 1-benzylpyrazol-3-amine;2-[(1-benzylpyrazol-3-yl)amino]ethanol;4-(1-benzylpyrazol-3-yl)-1,4-oxazepan-6-ol;tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;2-(chloromethyl)oxirane;ethyl 2-[(1-benzylpyrazol-3-yl)amino]acetate;ethyl 2-bromoacetate;4-(1H-pyrazol-5-yl)-1,4-oxazepan-6-ol
• SMILES: CC(C)(C)OC(=O)N1Cc2nc(-c3c(F)cccc3C#N)cc(Cl)c2C1=O.CCOC(=O)CBr.CCOC(=O)CNc1ccn(Cc2ccccc2)n1.ClCC1CO1.Nc1ccn(Cc2ccccc2)n1.OC1COCCN(c2ccn(Cc3ccccc3)n2)C1.OC1COCCN(c2ccn[nH]2)C1.OCCNc1ccn(Cc2ccccc2)n1
• InChI: InChI=1S/C19H15ClFN3O3.C15H19N3O2.C14H17N3O2.C12H15N3O.C10H11N3.C8H13N3O2.C4H7BrO2.C3H5ClO/c1-19(2,3)27-18(26)24-9-14-16(17(24)25)11(20)7-13(23-14)15-10(8-22)5-4-6-12(15)21;19-14-11-17(8-9-20-12-14)15-6-7-18(16-15)10-13-4-2-1-3-5-13;1-2-19-14(18)10-15-13-8-9-17(16-13)11-12-6-4-3-5-7-12;16-9-7-13-12-6-8-15(14-12)10-11-4-2-1-3-5-11;11-10-6-7-13(12-10)8-9-4-2-1-3-5-9;12-7-5-11(3-4-13-6-7)8-1-2-9-10-8;1-2-7-4(6)3-5;4-1-3-2-5-3/h4-7H,9H2,1-3H3;1-7,14,19H,8-12H2;3-9H,2,10-11H2,1H3,(H,15,16);1-6,8,16H,7,9-10H2,(H,13,14);1-7H,8H2,(H2,11,12);1-2,7,12H,3-6H2,(H,9,10);2-3H2,1H3;3H,1-2H2
• InChIKey: ACKNJCXEIXKCPB-UHFFFAOYSA-N
• XLogP: 11.36
• TPSA: 384.09 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 29
• Rotatable Bonds: 21
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1753.67
LogP ≤ 5	11.36
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-benzylpyrazol-3-amine;2-[(1-benzylpyrazol-3-yl)amino]ethanol;4-(1-benzylpyrazol-3-yl)-1,4-oxazepan-6-ol;tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;2-(chloromethyl)oxirane;ethyl 2-[(1-benzylpyrazol-3-yl)amino]acetate;ethyl 2-bromoacetate;4-(1H-pyrazol-5-yl)-1,4-oxazepan-6-ol?

The IUPAC name of 1-benzylpyrazol-3-amine;2-[(1-benzylpyrazol-3-yl)amino]ethanol;4-(1-benzylpyrazol-3-yl)-1,4-oxazepan-6-ol;tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;2-(chloromethyl)oxirane;ethyl 2-[(1-benzylpyrazol-3-yl)amino]acetate;ethyl 2-bromoacetate;4-(1H-pyrazol-5-yl)-1,4-oxazepan-6-ol (CID 157070909) is 1-benzylpyrazol-3-amine;2-[(1-benzylpyrazol-3-yl)amino]ethanol;4-(1-benzylpyrazol-3-yl)-1,4-oxazepan-6-ol;tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;2-(chloromethyl)oxirane;ethyl 2-[(1-benzylpyrazol-3-yl)amino]acetate;ethyl 2-bromoacetate;4-(1H-pyrazol-5-yl)-1,4-oxazepan-6-ol.

What is the SMILES notation for 1-benzylpyrazol-3-amine;2-[(1-benzylpyrazol-3-yl)amino]ethanol;4-(1-benzylpyrazol-3-yl)-1,4-oxazepan-6-ol;tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;2-(chloromethyl)oxirane;ethyl 2-[(1-benzylpyrazol-3-yl)amino]acetate;ethyl 2-bromoacetate;4-(1H-pyrazol-5-yl)-1,4-oxazepan-6-ol?

The canonical SMILES for 1-benzylpyrazol-3-amine;2-[(1-benzylpyrazol-3-yl)amino]ethanol;4-(1-benzylpyrazol-3-yl)-1,4-oxazepan-6-ol;tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;2-(chloromethyl)oxirane;ethyl 2-[(1-benzylpyrazol-3-yl)amino]acetate;ethyl 2-bromoacetate;4-(1H-pyrazol-5-yl)-1,4-oxazepan-6-ol is CC(C)(C)OC(=O)N1Cc2nc(-c3c(F)cccc3C#N)cc(Cl)c2C1=O.CCOC(=O)CBr.CCOC(=O)CNc1ccn(Cc2ccccc2)n1.ClCC1CO1.Nc1ccn(Cc2ccccc2)n1.OC1COCCN(c2ccn(Cc3ccccc3)n2)C1.OC1COCCN(c2ccn[nH]2)C1.OCCNc1ccn(Cc2ccccc2)n1.

What is the InChIKey of 1-benzylpyrazol-3-amine;2-[(1-benzylpyrazol-3-yl)amino]ethanol;4-(1-benzylpyrazol-3-yl)-1,4-oxazepan-6-ol;tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;2-(chloromethyl)oxirane;ethyl 2-[(1-benzylpyrazol-3-yl)amino]acetate;ethyl 2-bromoacetate;4-(1H-pyrazol-5-yl)-1,4-oxazepan-6-ol?

The InChIKey is ACKNJCXEIXKCPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClFN3O3.C15H19N3O2.C14H17N3O2.C12H15N3O.C10H11N3.C8H13N3O2.C4H7BrO2.C3H5ClO/c1-19(2,3)27-18(26)24-9-14-16(17(24)25)11(20)7-13(23-14)15-10(8-22)5-4-6-12(15)21;19-14-11-17(8-9-20-12-14)15-6-7-18(16-15)10-13-4-2-1-3-5-13;1-2-19-14(18)10-15-13-8-9-17(16-13)11-12-6-4-3-5-7-12;16-9-7-13-12-6-8-15(14-12)10-11-4-2-1-3-5-11;11-10-6-7-13(12-10)8-9-4-2-1-3-5-9;12-7-5-11(3-4-13-6-7)8-1-2-9-10-8;1-2-7-4(6)3-5;4-1-3-2-5-3/h4-7H,9H2,1-3H3;1-7,14,19H,8-12H2;3-9H,2,10-11H2,1H3,(H,15,16);1-6,8,16H,7,9-10H2,(H,13,14);1-7H,8H2,(H2,11,12);1-2,7,12H,3-6H2,(H,9,10);2-3H2,1H3;3H,1-2H2.

What are the key properties of 1-benzylpyrazol-3-amine;2-[(1-benzylpyrazol-3-yl)amino]ethanol;4-(1-benzylpyrazol-3-yl)-1,4-oxazepan-6-ol;tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;2-(chloromethyl)oxirane;ethyl 2-[(1-benzylpyrazol-3-yl)amino]acetate;ethyl 2-bromoacetate;4-(1H-pyrazol-5-yl)-1,4-oxazepan-6-ol?

1-benzylpyrazol-3-amine;2-[(1-benzylpyrazol-3-yl)amino]ethanol;4-(1-benzylpyrazol-3-yl)-1,4-oxazepan-6-ol;tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;2-(chloromethyl)oxirane;ethyl 2-[(1-benzylpyrazol-3-yl)amino]acetate;ethyl 2-bromoacetate;4-(1H-pyrazol-5-yl)-1,4-oxazepan-6-ol has a molecular weight of 1753.67 g/mol, XLogP of 11.36, 21 rotatable bonds, 7 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzylpyrazol-3-amine;2-[(1-benzylpyrazol-3-yl)amino]ethanol;4-(1-benzylpyrazol-3-yl)-1,4-oxazepan-6-ol;tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;2-(chloromethyl)oxirane;ethyl 2-[(1-benzylpyrazol-3-yl)amino]acetate;ethyl 2-bromoacetate;4-(1H-pyrazol-5-yl)-1,4-oxazepan-6-ol is sourced from PubChem (CID 157070909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).