[2-(2-bromoethyl)-5-nitro-1H-pyrazol-2-ium-3-yl]methanol;[1-(2-bromoethyl)-3-nitropyrazol-5-yl]methanol;2-chloro-4-(3-chloro-2-methoxyanilino)-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one;4-(3-chloro-2-methoxyanilino)-2-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylmethyl)-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-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

C77H89Br4Cl3N29O23+ — CID 163474491

About [2-(2-bromoethyl)-5-nitro-1H-pyrazol-2-ium-3-yl]methanol;[1-(2-bromoethyl)-3-nitropyrazol-5-yl]methanol;2-chloro-4-(3-chloro-2-methoxyanilino)-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one;4-(3-chloro-2-methoxyanilino)-2-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylmethyl)-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-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

[2-(2-bromoethyl)-5-nitro-1H-pyrazol-2-ium-3-yl]methanol;[1-(2-bromoethyl)-3-nitropyrazol-5-yl]methanol;2-chloro-4-(3-chloro-2-methoxyanilino)-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one;4-(3-chloro-2-methoxyanilino)-2-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylmethyl)-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-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 163474491) has the molecular formula C77H89Br4Cl3N29O23+ and a molecular weight of 2214.71 g/mol. Its IUPAC name is [2-(2-bromoethyl)-5-nitro-1H-pyrazol-2-ium-3-yl]methanol;[1-(2-bromoethyl)-3-nitropyrazol-5-yl]methanol;2-chloro-4-(3-chloro-2-methoxyanilino)-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one;4-(3-chloro-2-methoxyanilino)-2-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylmethyl)-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-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: [2-(2-bromoethyl)-5-nitro-1H-pyrazol-2-ium-3-yl]methanol;[1-(2-bromoethyl)-3-nitropyrazol-5-yl]methanol;2-chloro-4-(3-chloro-2-methoxyanilino)-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one;4-(3-chloro-2-methoxyanilino)-2-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylmethyl)-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-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: 163474491
• Molecular Formula: C77H89Br4Cl3N29O23+
• Molecular Weight: 2214.71 g/mol
• Exact Mass: 2208.25
• IUPAC Name: [2-(2-bromoethyl)-5-nitro-1H-pyrazol-2-ium-3-yl]methanol;[1-(2-bromoethyl)-3-nitropyrazol-5-yl]methanol;2-chloro-4-(3-chloro-2-methoxyanilino)-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one;4-(3-chloro-2-methoxyanilino)-2-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylmethyl)-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-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(Cc2cc3n(n2)CCOC3)nc2c1C(=O)N(C)C2.COc1c(Cl)cccc1Nc1cc(Cl)nc2c1C(=O)N(C)C2.Nc1cc2n(n1)CCOC2.Nc1cc2n(n1)CCOC2.O=C(O)c1cc([N+](=O)[O-])[nH]n1.O=[N+]([O-])c1cc(CO)[n+](CCBr)[nH]1.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/C22H22ClN5O3.C15H13Cl2N3O2.2C6H8BrN3O3.C6H7N3O3.2C6H9N3O.C4H3N3O4.C4H5N3O3.C2H4Br2/c1-27-11-19-20(22(27)29)18(25-17-5-3-4-16(23)21(17)30-2)10-13(24-19)8-14-9-15-12-31-7-6-28(15)26-14;1-20-7-11-13(15(20)21)10(6-12(17)19-11)18-9-5-3-4-8(16)14(9)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/h3-5,9-10H,6-8,11-12H2,1-2H3,(H,24,25);3-6H,7H2,1-2H3,(H,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/p+1
• InChIKey: YLYPEWFABWDPBG-UHFFFAOYSA-O
• XLogP: 9.81
• TPSA: 677.70 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 40
• Rotatable Bonds: 22
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2214.71
LogP ≤ 5	9.81
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

• Structural Alerts: {'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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-(2-bromoethyl)-5-nitro-1H-pyrazol-2-ium-3-yl]methanol;[1-(2-bromoethyl)-3-nitropyrazol-5-yl]methanol;2-chloro-4-(3-chloro-2-methoxyanilino)-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one;4-(3-chloro-2-methoxyanilino)-2-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylmethyl)-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-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 [2-(2-bromoethyl)-5-nitro-1H-pyrazol-2-ium-3-yl]methanol;[1-(2-bromoethyl)-3-nitropyrazol-5-yl]methanol;2-chloro-4-(3-chloro-2-methoxyanilino)-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one;4-(3-chloro-2-methoxyanilino)-2-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylmethyl)-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-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 163474491) is [2-(2-bromoethyl)-5-nitro-1H-pyrazol-2-ium-3-yl]methanol;[1-(2-bromoethyl)-3-nitropyrazol-5-yl]methanol;2-chloro-4-(3-chloro-2-methoxyanilino)-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one;4-(3-chloro-2-methoxyanilino)-2-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylmethyl)-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-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 [2-(2-bromoethyl)-5-nitro-1H-pyrazol-2-ium-3-yl]methanol;[1-(2-bromoethyl)-3-nitropyrazol-5-yl]methanol;2-chloro-4-(3-chloro-2-methoxyanilino)-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one;4-(3-chloro-2-methoxyanilino)-2-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylmethyl)-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-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 [2-(2-bromoethyl)-5-nitro-1H-pyrazol-2-ium-3-yl]methanol;[1-(2-bromoethyl)-3-nitropyrazol-5-yl]methanol;2-chloro-4-(3-chloro-2-methoxyanilino)-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one;4-(3-chloro-2-methoxyanilino)-2-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylmethyl)-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-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(Cc2cc3n(n2)CCOC3)nc2c1C(=O)N(C)C2.COc1c(Cl)cccc1Nc1cc(Cl)nc2c1C(=O)N(C)C2.Nc1cc2n(n1)CCOC2.Nc1cc2n(n1)CCOC2.O=C(O)c1cc([N+](=O)[O-])[nH]n1.O=[N+]([O-])c1cc(CO)[n+](CCBr)[nH]1.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 [2-(2-bromoethyl)-5-nitro-1H-pyrazol-2-ium-3-yl]methanol;[1-(2-bromoethyl)-3-nitropyrazol-5-yl]methanol;2-chloro-4-(3-chloro-2-methoxyanilino)-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one;4-(3-chloro-2-methoxyanilino)-2-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylmethyl)-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-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 YLYPEWFABWDPBG-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H22ClN5O3.C15H13Cl2N3O2.2C6H8BrN3O3.C6H7N3O3.2C6H9N3O.C4H3N3O4.C4H5N3O3.C2H4Br2/c1-27-11-19-20(22(27)29)18(25-17-5-3-4-16(23)21(17)30-2)10-13(24-19)8-14-9-15-12-31-7-6-28(15)26-14;1-20-7-11-13(15(20)21)10(6-12(17)19-11)18-9-5-3-4-8(16)14(9)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/h3-5,9-10H,6-8,11-12H2,1-2H3,(H,24,25);3-6H,7H2,1-2H3,(H,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/p+1.

What are the key properties of [2-(2-bromoethyl)-5-nitro-1H-pyrazol-2-ium-3-yl]methanol;[1-(2-bromoethyl)-3-nitropyrazol-5-yl]methanol;2-chloro-4-(3-chloro-2-methoxyanilino)-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one;4-(3-chloro-2-methoxyanilino)-2-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylmethyl)-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-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?

[2-(2-bromoethyl)-5-nitro-1H-pyrazol-2-ium-3-yl]methanol;[1-(2-bromoethyl)-3-nitropyrazol-5-yl]methanol;2-chloro-4-(3-chloro-2-methoxyanilino)-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one;4-(3-chloro-2-methoxyanilino)-2-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylmethyl)-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-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 2214.71 g/mol, XLogP of 9.81, 22 rotatable bonds, 11 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2-bromoethyl)-5-nitro-1H-pyrazol-2-ium-3-yl]methanol;[1-(2-bromoethyl)-3-nitropyrazol-5-yl]methanol;2-chloro-4-(3-chloro-2-methoxyanilino)-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one;4-(3-chloro-2-methoxyanilino)-2-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylmethyl)-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-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 163474491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).