sodium;tert-butyl 4-aminopyrazole-1-carboxylate;2-chloro-4-[(4-methoxyphenyl)methyl]-5-nitropyrimidine;2-chloro-4-[(4-methoxyphenyl)methyl]pyrimidin-5-amine;5-chloro-3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidine;3-(4-methoxyphenyl)-5-(1H-pyrazol-4-ylmethyl)triazolo[4,5-d]pyrimidine;oxolane;nitrite;hydrochloride

C62H65Cl4N22NaO11 — CID 157276575

About sodium;tert-butyl 4-aminopyrazole-1-carboxylate;2-chloro-4-[(4-methoxyphenyl)methyl]-5-nitropyrimidine;2-chloro-4-[(4-methoxyphenyl)methyl]pyrimidin-5-amine;5-chloro-3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidine;3-(4-methoxyphenyl)-5-(1H-pyrazol-4-ylmethyl)triazolo[4,5-d]pyrimidine;oxolane;nitrite;hydrochloride

sodium;tert-butyl 4-aminopyrazole-1-carboxylate;2-chloro-4-[(4-methoxyphenyl)methyl]-5-nitropyrimidine;2-chloro-4-[(4-methoxyphenyl)methyl]pyrimidin-5-amine;5-chloro-3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidine;3-(4-methoxyphenyl)-5-(1H-pyrazol-4-ylmethyl)triazolo[4,5-d]pyrimidine;oxolane;nitrite;hydrochloride (PubChem CID 157276575) has the molecular formula C62H65Cl4N22NaO11 and a molecular weight of 1459.15 g/mol. Its IUPAC name is sodium;tert-butyl 4-aminopyrazole-1-carboxylate;2-chloro-4-[(4-methoxyphenyl)methyl]-5-nitropyrimidine;2-chloro-4-[(4-methoxyphenyl)methyl]pyrimidin-5-amine;5-chloro-3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidine;3-(4-methoxyphenyl)-5-(1H-pyrazol-4-ylmethyl)triazolo[4,5-d]pyrimidine;oxolane;nitrite;hydrochloride.

Molecular Properties

• Compound Name: sodium;tert-butyl 4-aminopyrazole-1-carboxylate;2-chloro-4-[(4-methoxyphenyl)methyl]-5-nitropyrimidine;2-chloro-4-[(4-methoxyphenyl)methyl]pyrimidin-5-amine;5-chloro-3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidine;3-(4-methoxyphenyl)-5-(1H-pyrazol-4-ylmethyl)triazolo[4,5-d]pyrimidine;oxolane;nitrite;hydrochloride
• PubChem CID: 157276575
• Molecular Formula: C62H65Cl4N22NaO11
• Molecular Weight: 1459.15 g/mol
• Exact Mass: 1456.39
• IUPAC Name: sodium;tert-butyl 4-aminopyrazole-1-carboxylate;2-chloro-4-[(4-methoxyphenyl)methyl]-5-nitropyrimidine;2-chloro-4-[(4-methoxyphenyl)methyl]pyrimidin-5-amine;5-chloro-3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidine;3-(4-methoxyphenyl)-5-(1H-pyrazol-4-ylmethyl)triazolo[4,5-d]pyrimidine;oxolane;nitrite;hydrochloride
• SMILES: C1CCOC1.CC(C)(C)OC(=O)n1cc(N)cn1.COc1ccc(-n2nnc3cnc(Cc4cn[nH]c4)nc32)cc1.COc1ccc(-n2nnc3cnc(Cl)nc32)cc1.COc1ccc(Cc2nc(Cl)ncc2N)cc1.COc1ccc(Cc2nc(Cl)ncc2[N+](=O)[O-])cc1.Cl.O=N[O-].[Na+]
• InChI: InChI=1S/C15H13N7O.C12H10ClN3O3.C12H12ClN3O.C11H8ClN5O.C8H13N3O2.C4H8O.ClH.HNO2.Na/c1-23-12-4-2-11(3-5-12)22-15-13(20-21-22)9-16-14(19-15)6-10-7-17-18-8-10;1-19-9-4-2-8(3-5-9)6-10-11(16(17)18)7-14-12(13)15-10;1-17-9-4-2-8(3-5-9)6-11-10(14)7-15-12(13)16-11;1-18-8-4-2-7(3-5-8)17-10-9(15-16-17)6-13-11(12)14-10;1-8(2,3)13-7(12)11-5-6(9)4-10-11;1-2-4-5-3-1;;2-1-3;/h2-5,7-9H,6H2,1H3,(H,17,18);2-5,7H,6H2,1H3;2-5,7H,6,14H2,1H3;2-6H,1H3;4-5H,9H2,1-3H3;1-4H2;1H;(H,2,3);/q;;;;;;;;+1/p-1
• InChIKey: XOPIKEUYVZXCDE-UHFFFAOYSA-M
• XLogP: 8.08
• TPSA: 431.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 31
• Rotatable Bonds: 13
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1459.15
LogP ≤ 5	8.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N_oxide', '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 sodium;tert-butyl 4-aminopyrazole-1-carboxylate;2-chloro-4-[(4-methoxyphenyl)methyl]-5-nitropyrimidine;2-chloro-4-[(4-methoxyphenyl)methyl]pyrimidin-5-amine;5-chloro-3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidine;3-(4-methoxyphenyl)-5-(1H-pyrazol-4-ylmethyl)triazolo[4,5-d]pyrimidine;oxolane;nitrite;hydrochloride?

The IUPAC name of sodium;tert-butyl 4-aminopyrazole-1-carboxylate;2-chloro-4-[(4-methoxyphenyl)methyl]-5-nitropyrimidine;2-chloro-4-[(4-methoxyphenyl)methyl]pyrimidin-5-amine;5-chloro-3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidine;3-(4-methoxyphenyl)-5-(1H-pyrazol-4-ylmethyl)triazolo[4,5-d]pyrimidine;oxolane;nitrite;hydrochloride (CID 157276575) is sodium;tert-butyl 4-aminopyrazole-1-carboxylate;2-chloro-4-[(4-methoxyphenyl)methyl]-5-nitropyrimidine;2-chloro-4-[(4-methoxyphenyl)methyl]pyrimidin-5-amine;5-chloro-3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidine;3-(4-methoxyphenyl)-5-(1H-pyrazol-4-ylmethyl)triazolo[4,5-d]pyrimidine;oxolane;nitrite;hydrochloride.

What is the SMILES notation for sodium;tert-butyl 4-aminopyrazole-1-carboxylate;2-chloro-4-[(4-methoxyphenyl)methyl]-5-nitropyrimidine;2-chloro-4-[(4-methoxyphenyl)methyl]pyrimidin-5-amine;5-chloro-3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidine;3-(4-methoxyphenyl)-5-(1H-pyrazol-4-ylmethyl)triazolo[4,5-d]pyrimidine;oxolane;nitrite;hydrochloride?

The canonical SMILES for sodium;tert-butyl 4-aminopyrazole-1-carboxylate;2-chloro-4-[(4-methoxyphenyl)methyl]-5-nitropyrimidine;2-chloro-4-[(4-methoxyphenyl)methyl]pyrimidin-5-amine;5-chloro-3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidine;3-(4-methoxyphenyl)-5-(1H-pyrazol-4-ylmethyl)triazolo[4,5-d]pyrimidine;oxolane;nitrite;hydrochloride is C1CCOC1.CC(C)(C)OC(=O)n1cc(N)cn1.COc1ccc(-n2nnc3cnc(Cc4cn[nH]c4)nc32)cc1.COc1ccc(-n2nnc3cnc(Cl)nc32)cc1.COc1ccc(Cc2nc(Cl)ncc2N)cc1.COc1ccc(Cc2nc(Cl)ncc2[N+](=O)[O-])cc1.Cl.O=N[O-].[Na+].

What is the InChIKey of sodium;tert-butyl 4-aminopyrazole-1-carboxylate;2-chloro-4-[(4-methoxyphenyl)methyl]-5-nitropyrimidine;2-chloro-4-[(4-methoxyphenyl)methyl]pyrimidin-5-amine;5-chloro-3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidine;3-(4-methoxyphenyl)-5-(1H-pyrazol-4-ylmethyl)triazolo[4,5-d]pyrimidine;oxolane;nitrite;hydrochloride?

The InChIKey is XOPIKEUYVZXCDE-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H13N7O.C12H10ClN3O3.C12H12ClN3O.C11H8ClN5O.C8H13N3O2.C4H8O.ClH.HNO2.Na/c1-23-12-4-2-11(3-5-12)22-15-13(20-21-22)9-16-14(19-15)6-10-7-17-18-8-10;1-19-9-4-2-8(3-5-9)6-10-11(16(17)18)7-14-12(13)15-10;1-17-9-4-2-8(3-5-9)6-11-10(14)7-15-12(13)16-11;1-18-8-4-2-7(3-5-8)17-10-9(15-16-17)6-13-11(12)14-10;1-8(2,3)13-7(12)11-5-6(9)4-10-11;1-2-4-5-3-1;;2-1-3;/h2-5,7-9H,6H2,1H3,(H,17,18);2-5,7H,6H2,1H3;2-5,7H,6,14H2,1H3;2-6H,1H3;4-5H,9H2,1-3H3;1-4H2;1H;(H,2,3);/q;;;;;;;;+1/p-1.

What are the key properties of sodium;tert-butyl 4-aminopyrazole-1-carboxylate;2-chloro-4-[(4-methoxyphenyl)methyl]-5-nitropyrimidine;2-chloro-4-[(4-methoxyphenyl)methyl]pyrimidin-5-amine;5-chloro-3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidine;3-(4-methoxyphenyl)-5-(1H-pyrazol-4-ylmethyl)triazolo[4,5-d]pyrimidine;oxolane;nitrite;hydrochloride?

sodium;tert-butyl 4-aminopyrazole-1-carboxylate;2-chloro-4-[(4-methoxyphenyl)methyl]-5-nitropyrimidine;2-chloro-4-[(4-methoxyphenyl)methyl]pyrimidin-5-amine;5-chloro-3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidine;3-(4-methoxyphenyl)-5-(1H-pyrazol-4-ylmethyl)triazolo[4,5-d]pyrimidine;oxolane;nitrite;hydrochloride has a molecular weight of 1459.15 g/mol, XLogP of 8.08, 13 rotatable bonds, 3 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;tert-butyl 4-aminopyrazole-1-carboxylate;2-chloro-4-[(4-methoxyphenyl)methyl]-5-nitropyrimidine;2-chloro-4-[(4-methoxyphenyl)methyl]pyrimidin-5-amine;5-chloro-3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidine;3-(4-methoxyphenyl)-5-(1H-pyrazol-4-ylmethyl)triazolo[4,5-d]pyrimidine;oxolane;nitrite;hydrochloride is sourced from PubChem (CID 157276575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).