bis([1-(2-bromoethyl)-3-nitropyrazol-5-yl]methanol);6-chloro-4-(3-chloro-2-methoxyanilino)-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one;4-(3-chloro-2-methoxyanilino)-6-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one;1,2-dibromoethane;bis(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-amine);2-nitro-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine;5-nitro-1H-pyrazole-3-carboxylic acid;(5-nitro-1H-pyrazol-3-yl)methanol

C74H85Br4Cl3N32O23 — CID 163790232

About bis([1-(2-bromoethyl)-3-nitropyrazol-5-yl]methanol);6-chloro-4-(3-chloro-2-methoxyanilino)-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one;4-(3-chloro-2-methoxyanilino)-6-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one;1,2-dibromoethane;bis(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-amine);2-nitro-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine;5-nitro-1H-pyrazole-3-carboxylic acid;(5-nitro-1H-pyrazol-3-yl)methanol

bis([1-(2-bromoethyl)-3-nitropyrazol-5-yl]methanol);6-chloro-4-(3-chloro-2-methoxyanilino)-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one;4-(3-chloro-2-methoxyanilino)-6-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one;1,2-dibromoethane;bis(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-amine);2-nitro-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine;5-nitro-1H-pyrazole-3-carboxylic acid;(5-nitro-1H-pyrazol-3-yl)methanol (PubChem CID 163790232) has the molecular formula C74H85Br4Cl3N32O23 and a molecular weight of 2216.67 g/mol. Its IUPAC name is bis([1-(2-bromoethyl)-3-nitropyrazol-5-yl]methanol);6-chloro-4-(3-chloro-2-methoxyanilino)-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one;4-(3-chloro-2-methoxyanilino)-6-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one;1,2-dibromoethane;bis(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-amine);2-nitro-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine;5-nitro-1H-pyrazole-3-carboxylic acid;(5-nitro-1H-pyrazol-3-yl)methanol.

Molecular Properties

• Compound Name: bis([1-(2-bromoethyl)-3-nitropyrazol-5-yl]methanol);6-chloro-4-(3-chloro-2-methoxyanilino)-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one;4-(3-chloro-2-methoxyanilino)-6-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one;1,2-dibromoethane;bis(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-amine);2-nitro-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine;5-nitro-1H-pyrazole-3-carboxylic acid;(5-nitro-1H-pyrazol-3-yl)methanol
• PubChem CID: 163790232
• Molecular Formula: C74H85Br4Cl3N32O23
• Molecular Weight: 2216.67 g/mol
• Exact Mass: 2210.23
• IUPAC Name: bis([1-(2-bromoethyl)-3-nitropyrazol-5-yl]methanol);6-chloro-4-(3-chloro-2-methoxyanilino)-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one;4-(3-chloro-2-methoxyanilino)-6-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one;1,2-dibromoethane;bis(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-amine);2-nitro-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine;5-nitro-1H-pyrazole-3-carboxylic acid;(5-nitro-1H-pyrazol-3-yl)methanol
• SMILES: BrCCBr.COc1c(Cl)cccc1Nc1cc(Cl)nc2[nH]n(C)c(=O)c12.COc1c(Cl)cccc1Nc1cc(Nc2cc3n(n2)CCOC3)nc2[nH]n(C)c(=O)c12.Nc1cc2n(n1)CCOC2.Nc1cc2n(n1)CCOC2.O=C(O)c1cc([N+](=O)[O-])[nH]n1.O=[N+]([O-])c1cc(CO)n(CCBr)n1.O=[N+]([O-])c1cc(CO)n(CCBr)n1.O=[N+]([O-])c1cc(CO)n[nH]1.O=[N+]([O-])c1cc2n(n1)CCOC2
• InChI: InChI=1S/C20H20ClN7O3.C14H12Cl2N4O2.2C6H8BrN3O3.C6H7N3O3.2C6H9N3O.C4H3N3O4.C4H5N3O3.C2H4Br2/c1-27-20(29)17-14(22-13-5-3-4-12(21)18(13)30-2)9-15(24-19(17)26-27)23-16-8-11-10-31-7-6-28(11)25-16;1-20-14(21)11-9(6-10(16)18-13(11)19-20)17-8-5-3-4-7(15)12(8)22-2;2*7-1-2-9-5(4-11)3-6(8-9)10(12)13;10-9(11)6-3-5-4-12-2-1-8(5)7-6;2*7-6-3-5-4-10-2-1-9(5)8-6;8-4(9)2-1-3(6-5-2)7(10)11;8-2-3-1-4(6-5-3)7(9)10;3-1-2-4/h3-5,8-9H,6-7,10H2,1-2H3,(H3,22,23,24,25,26);3-6H,1-2H3,(H2,17,18,19);2*3,11H,1-2,4H2;3H,1-2,4H2;2*3H,1-2,4H2,(H2,7,8);1H,(H,5,6)(H,8,9);1,8H,2H2,(H,5,6);1-2H2
• InChIKey: MWASVINWOVTERY-UHFFFAOYSA-N
• XLogP: 9.73
• TPSA: 722.84 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 45
• Rotatable Bonds: 22
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2216.67
LogP ≤ 5	9.73
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	45

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_65_B(7)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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 bis([1-(2-bromoethyl)-3-nitropyrazol-5-yl]methanol);6-chloro-4-(3-chloro-2-methoxyanilino)-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one;4-(3-chloro-2-methoxyanilino)-6-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one;1,2-dibromoethane;bis(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-amine);2-nitro-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine;5-nitro-1H-pyrazole-3-carboxylic acid;(5-nitro-1H-pyrazol-3-yl)methanol?

The IUPAC name of bis([1-(2-bromoethyl)-3-nitropyrazol-5-yl]methanol);6-chloro-4-(3-chloro-2-methoxyanilino)-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one;4-(3-chloro-2-methoxyanilino)-6-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one;1,2-dibromoethane;bis(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-amine);2-nitro-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine;5-nitro-1H-pyrazole-3-carboxylic acid;(5-nitro-1H-pyrazol-3-yl)methanol (CID 163790232) is bis([1-(2-bromoethyl)-3-nitropyrazol-5-yl]methanol);6-chloro-4-(3-chloro-2-methoxyanilino)-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one;4-(3-chloro-2-methoxyanilino)-6-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one;1,2-dibromoethane;bis(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-amine);2-nitro-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine;5-nitro-1H-pyrazole-3-carboxylic acid;(5-nitro-1H-pyrazol-3-yl)methanol.

What is the SMILES notation for bis([1-(2-bromoethyl)-3-nitropyrazol-5-yl]methanol);6-chloro-4-(3-chloro-2-methoxyanilino)-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one;4-(3-chloro-2-methoxyanilino)-6-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one;1,2-dibromoethane;bis(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-amine);2-nitro-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine;5-nitro-1H-pyrazole-3-carboxylic acid;(5-nitro-1H-pyrazol-3-yl)methanol?

The canonical SMILES for bis([1-(2-bromoethyl)-3-nitropyrazol-5-yl]methanol);6-chloro-4-(3-chloro-2-methoxyanilino)-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one;4-(3-chloro-2-methoxyanilino)-6-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one;1,2-dibromoethane;bis(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-amine);2-nitro-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine;5-nitro-1H-pyrazole-3-carboxylic acid;(5-nitro-1H-pyrazol-3-yl)methanol is BrCCBr.COc1c(Cl)cccc1Nc1cc(Cl)nc2[nH]n(C)c(=O)c12.COc1c(Cl)cccc1Nc1cc(Nc2cc3n(n2)CCOC3)nc2[nH]n(C)c(=O)c12.Nc1cc2n(n1)CCOC2.Nc1cc2n(n1)CCOC2.O=C(O)c1cc([N+](=O)[O-])[nH]n1.O=[N+]([O-])c1cc(CO)n(CCBr)n1.O=[N+]([O-])c1cc(CO)n(CCBr)n1.O=[N+]([O-])c1cc(CO)n[nH]1.O=[N+]([O-])c1cc2n(n1)CCOC2.

What is the InChIKey of bis([1-(2-bromoethyl)-3-nitropyrazol-5-yl]methanol);6-chloro-4-(3-chloro-2-methoxyanilino)-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one;4-(3-chloro-2-methoxyanilino)-6-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one;1,2-dibromoethane;bis(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-amine);2-nitro-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine;5-nitro-1H-pyrazole-3-carboxylic acid;(5-nitro-1H-pyrazol-3-yl)methanol?

The InChIKey is MWASVINWOVTERY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN7O3.C14H12Cl2N4O2.2C6H8BrN3O3.C6H7N3O3.2C6H9N3O.C4H3N3O4.C4H5N3O3.C2H4Br2/c1-27-20(29)17-14(22-13-5-3-4-12(21)18(13)30-2)9-15(24-19(17)26-27)23-16-8-11-10-31-7-6-28(11)25-16;1-20-14(21)11-9(6-10(16)18-13(11)19-20)17-8-5-3-4-7(15)12(8)22-2;2*7-1-2-9-5(4-11)3-6(8-9)10(12)13;10-9(11)6-3-5-4-12-2-1-8(5)7-6;2*7-6-3-5-4-10-2-1-9(5)8-6;8-4(9)2-1-3(6-5-2)7(10)11;8-2-3-1-4(6-5-3)7(9)10;3-1-2-4/h3-5,8-9H,6-7,10H2,1-2H3,(H3,22,23,24,25,26);3-6H,1-2H3,(H2,17,18,19);2*3,11H,1-2,4H2;3H,1-2,4H2;2*3H,1-2,4H2,(H2,7,8);1H,(H,5,6)(H,8,9);1,8H,2H2,(H,5,6);1-2H2.

What are the key properties of bis([1-(2-bromoethyl)-3-nitropyrazol-5-yl]methanol);6-chloro-4-(3-chloro-2-methoxyanilino)-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one;4-(3-chloro-2-methoxyanilino)-6-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one;1,2-dibromoethane;bis(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-amine);2-nitro-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine;5-nitro-1H-pyrazole-3-carboxylic acid;(5-nitro-1H-pyrazol-3-yl)methanol?

bis([1-(2-bromoethyl)-3-nitropyrazol-5-yl]methanol);6-chloro-4-(3-chloro-2-methoxyanilino)-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one;4-(3-chloro-2-methoxyanilino)-6-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one;1,2-dibromoethane;bis(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-amine);2-nitro-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine;5-nitro-1H-pyrazole-3-carboxylic acid;(5-nitro-1H-pyrazol-3-yl)methanol has a molecular weight of 2216.67 g/mol, XLogP of 9.73, 22 rotatable bonds, 13 hydrogen bond donors, and 45 hydrogen bond acceptors.

Where does this data come from?

All data for bis([1-(2-bromoethyl)-3-nitropyrazol-5-yl]methanol);6-chloro-4-(3-chloro-2-methoxyanilino)-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one;4-(3-chloro-2-methoxyanilino)-6-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one;1,2-dibromoethane;bis(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-amine);2-nitro-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine;5-nitro-1H-pyrazole-3-carboxylic acid;(5-nitro-1H-pyrazol-3-yl)methanol is sourced from PubChem (CID 163790232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).