3-bromo-5-(2-chlorophenyl)-N-[(1-methoxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-N-[(1-methoxypyridin-1-ium-3-yl)methyl]-5-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-amine;2-bromopropan-1-amine;hydroxy(methoxy)azanium

C39H49Br3ClN12O4+3 — CID 142871480

About 3-bromo-5-(2-chlorophenyl)-N-[(1-methoxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-N-[(1-methoxypyridin-1-ium-3-yl)methyl]-5-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-amine;2-bromopropan-1-amine;hydroxy(methoxy)azanium

3-bromo-5-(2-chlorophenyl)-N-[(1-methoxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-N-[(1-methoxypyridin-1-ium-3-yl)methyl]-5-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-amine;2-bromopropan-1-amine;hydroxy(methoxy)azanium (PubChem CID 142871480) has the molecular formula C39H49Br3ClN12O4+3 and a molecular weight of 1025.07 g/mol. Its IUPAC name is 3-bromo-5-(2-chlorophenyl)-N-[(1-methoxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-N-[(1-methoxypyridin-1-ium-3-yl)methyl]-5-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-amine;2-bromopropan-1-amine;hydroxy(methoxy)azanium.

Molecular Properties

• Compound Name: 3-bromo-5-(2-chlorophenyl)-N-[(1-methoxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-N-[(1-methoxypyridin-1-ium-3-yl)methyl]-5-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-amine;2-bromopropan-1-amine;hydroxy(methoxy)azanium
• PubChem CID: 142871480
• Molecular Formula: C39H49Br3ClN12O4+3
• Molecular Weight: 1025.07 g/mol
• Exact Mass: 1021.12
• IUPAC Name: 3-bromo-5-(2-chlorophenyl)-N-[(1-methoxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-N-[(1-methoxypyridin-1-ium-3-yl)methyl]-5-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-amine;2-bromopropan-1-amine;hydroxy(methoxy)azanium
• SMILES: CC(Br)CN.CO[NH2+]O.CO[n+]1cccc(CNc2cc(-c3ccccc3Cl)nc3c(Br)cnn23)c1.CO[n+]1cccc(CNc2cc(C(C)C)nc3c(Br)cnn23)c1
• InChI: InChI=1S/C19H16BrClN5O.C16H19BrN5O.C3H8BrN.CH6NO2/c1-27-25-8-4-5-13(12-25)10-22-18-9-17(14-6-2-3-7-16(14)21)24-19-15(20)11-23-26(18)19;1-11(2)14-7-15(22-16(20-14)13(17)9-19-22)18-8-12-5-4-6-21(10-12)23-3;1-3(4)2-5;1-4-2-3/h2-9,11-12,22H,10H2,1H3;4-7,9-11,18H,8H2,1-3H3;3H,2,5H2,1H3;3H,2H2,1H3/q2*+1;;+1
• InChIKey: ZAXMNLYTBFGKFD-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 182.75 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1025.07
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', '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 3-bromo-5-(2-chlorophenyl)-N-[(1-methoxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-N-[(1-methoxypyridin-1-ium-3-yl)methyl]-5-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-amine;2-bromopropan-1-amine;hydroxy(methoxy)azanium?

The IUPAC name of 3-bromo-5-(2-chlorophenyl)-N-[(1-methoxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-N-[(1-methoxypyridin-1-ium-3-yl)methyl]-5-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-amine;2-bromopropan-1-amine;hydroxy(methoxy)azanium (CID 142871480) is 3-bromo-5-(2-chlorophenyl)-N-[(1-methoxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-N-[(1-methoxypyridin-1-ium-3-yl)methyl]-5-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-amine;2-bromopropan-1-amine;hydroxy(methoxy)azanium.

What is the SMILES notation for 3-bromo-5-(2-chlorophenyl)-N-[(1-methoxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-N-[(1-methoxypyridin-1-ium-3-yl)methyl]-5-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-amine;2-bromopropan-1-amine;hydroxy(methoxy)azanium?

The canonical SMILES for 3-bromo-5-(2-chlorophenyl)-N-[(1-methoxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-N-[(1-methoxypyridin-1-ium-3-yl)methyl]-5-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-amine;2-bromopropan-1-amine;hydroxy(methoxy)azanium is CC(Br)CN.CO[NH2+]O.CO[n+]1cccc(CNc2cc(-c3ccccc3Cl)nc3c(Br)cnn23)c1.CO[n+]1cccc(CNc2cc(C(C)C)nc3c(Br)cnn23)c1.

What is the InChIKey of 3-bromo-5-(2-chlorophenyl)-N-[(1-methoxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-N-[(1-methoxypyridin-1-ium-3-yl)methyl]-5-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-amine;2-bromopropan-1-amine;hydroxy(methoxy)azanium?

The InChIKey is ZAXMNLYTBFGKFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrClN5O.C16H19BrN5O.C3H8BrN.CH6NO2/c1-27-25-8-4-5-13(12-25)10-22-18-9-17(14-6-2-3-7-16(14)21)24-19-15(20)11-23-26(18)19;1-11(2)14-7-15(22-16(20-14)13(17)9-19-22)18-8-12-5-4-6-21(10-12)23-3;1-3(4)2-5;1-4-2-3/h2-9,11-12,22H,10H2,1H3;4-7,9-11,18H,8H2,1-3H3;3H,2,5H2,1H3;3H,2H2,1H3/q2*+1;;+1.

What are the key properties of 3-bromo-5-(2-chlorophenyl)-N-[(1-methoxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-N-[(1-methoxypyridin-1-ium-3-yl)methyl]-5-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-amine;2-bromopropan-1-amine;hydroxy(methoxy)azanium?

3-bromo-5-(2-chlorophenyl)-N-[(1-methoxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-N-[(1-methoxypyridin-1-ium-3-yl)methyl]-5-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-amine;2-bromopropan-1-amine;hydroxy(methoxy)azanium has a molecular weight of 1025.07 g/mol, XLogP of 5.57, 12 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-5-(2-chlorophenyl)-N-[(1-methoxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-N-[(1-methoxypyridin-1-ium-3-yl)methyl]-5-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-amine;2-bromopropan-1-amine;hydroxy(methoxy)azanium is sourced from PubChem (CID 142871480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).