1-[(2S)-1-acetyl-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-2,3-dihydropyrido[2,3-b]pyrazin-4-yl]-3-methylbutan-1-one;1-[(2S)-6-bromo-2-methyl-3,4-dihydro-2H-1,5-naphthyridin-1-yl]ethanone;1-[(2S)-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-3,4-dihydro-2H-1,5-naphthyridin-1-yl]ethanone;1-cyclopropyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;2-isocyanatopropane

C65H86BBrN14O7 — CID 158102726

About 1-[(2S)-1-acetyl-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-2,3-dihydropyrido[2,3-b]pyrazin-4-yl]-3-methylbutan-1-one;1-[(2S)-6-bromo-2-methyl-3,4-dihydro-2H-1,5-naphthyridin-1-yl]ethanone;1-[(2S)-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-3,4-dihydro-2H-1,5-naphthyridin-1-yl]ethanone;1-cyclopropyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;2-isocyanatopropane

1-[(2S)-1-acetyl-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-2,3-dihydropyrido[2,3-b]pyrazin-4-yl]-3-methylbutan-1-one;1-[(2S)-6-bromo-2-methyl-3,4-dihydro-2H-1,5-naphthyridin-1-yl]ethanone;1-[(2S)-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-3,4-dihydro-2H-1,5-naphthyridin-1-yl]ethanone;1-cyclopropyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;2-isocyanatopropane (PubChem CID 158102726) has the molecular formula C65H86BBrN14O7 and a molecular weight of 1266.21 g/mol. Its IUPAC name is 1-[(2S)-1-acetyl-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-2,3-dihydropyrido[2,3-b]pyrazin-4-yl]-3-methylbutan-1-one;1-[(2S)-6-bromo-2-methyl-3,4-dihydro-2H-1,5-naphthyridin-1-yl]ethanone;1-[(2S)-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-3,4-dihydro-2H-1,5-naphthyridin-1-yl]ethanone;1-cyclopropyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;2-isocyanatopropane.

Molecular Properties

• Compound Name: 1-[(2S)-1-acetyl-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-2,3-dihydropyrido[2,3-b]pyrazin-4-yl]-3-methylbutan-1-one;1-[(2S)-6-bromo-2-methyl-3,4-dihydro-2H-1,5-naphthyridin-1-yl]ethanone;1-[(2S)-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-3,4-dihydro-2H-1,5-naphthyridin-1-yl]ethanone;1-cyclopropyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;2-isocyanatopropane
• PubChem CID: 158102726
• Molecular Formula: C65H86BBrN14O7
• Molecular Weight: 1266.21 g/mol
• Exact Mass: 1264.61
• IUPAC Name: 1-[(2S)-1-acetyl-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-2,3-dihydropyrido[2,3-b]pyrazin-4-yl]-3-methylbutan-1-one;1-[(2S)-6-bromo-2-methyl-3,4-dihydro-2H-1,5-naphthyridin-1-yl]ethanone;1-[(2S)-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-3,4-dihydro-2H-1,5-naphthyridin-1-yl]ethanone;1-cyclopropyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;2-isocyanatopropane
• SMILES: CC(=O)N1c2ccc(-c3cnn(C4CC4)c3)nc2CC[C@@H]1C.CC(=O)N1c2ccc(-c3cnn(C4CC4)c3)nc2N(C(=O)CC(C)C)C[C@@H]1C.CC(=O)N1c2ccc(Br)nc2CC[C@@H]1C.CC(C)N=C=O.CC1(C)OB(c2cnn(C3CC3)c2)OC1(C)C
• InChI: InChI=1S/C21H27N5O2.C17H20N4O.C12H19BN2O2.C11H13BrN2O.C4H7NO/c1-13(2)9-20(28)24-11-14(3)26(15(4)27)19-8-7-18(23-21(19)24)16-10-22-25(12-16)17-5-6-17;1-11-3-6-16-17(21(11)12(2)22)8-7-15(19-16)13-9-18-20(10-13)14-4-5-14;1-11(2)12(3,4)17-13(16-11)9-7-14-15(8-9)10-5-6-10;1-7-3-4-9-10(14(7)8(2)15)5-6-11(12)13-9;1-4(2)5-3-6/h7-8,10,12-14,17H,5-6,9,11H2,1-4H3;7-11,14H,3-6H2,1-2H3;7-8,10H,5-6H2,1-4H3;5-7H,3-4H2,1-2H3;4H,1-2H3/t14-;11-;;7-;/m00.0./s1
• InChIKey: FPLRYFPRWMNVGT-MKKLLJEISA-N
• XLogP: 11.16
• TPSA: 221.26 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 9
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1266.21
LogP ≤ 5	11.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-acetyl-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-2,3-dihydropyrido[2,3-b]pyrazin-4-yl]-3-methylbutan-1-one;1-[(2S)-6-bromo-2-methyl-3,4-dihydro-2H-1,5-naphthyridin-1-yl]ethanone;1-[(2S)-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-3,4-dihydro-2H-1,5-naphthyridin-1-yl]ethanone;1-cyclopropyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;2-isocyanatopropane?

The IUPAC name of 1-[(2S)-1-acetyl-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-2,3-dihydropyrido[2,3-b]pyrazin-4-yl]-3-methylbutan-1-one;1-[(2S)-6-bromo-2-methyl-3,4-dihydro-2H-1,5-naphthyridin-1-yl]ethanone;1-[(2S)-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-3,4-dihydro-2H-1,5-naphthyridin-1-yl]ethanone;1-cyclopropyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;2-isocyanatopropane (CID 158102726) is 1-[(2S)-1-acetyl-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-2,3-dihydropyrido[2,3-b]pyrazin-4-yl]-3-methylbutan-1-one;1-[(2S)-6-bromo-2-methyl-3,4-dihydro-2H-1,5-naphthyridin-1-yl]ethanone;1-[(2S)-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-3,4-dihydro-2H-1,5-naphthyridin-1-yl]ethanone;1-cyclopropyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;2-isocyanatopropane.

What is the SMILES notation for 1-[(2S)-1-acetyl-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-2,3-dihydropyrido[2,3-b]pyrazin-4-yl]-3-methylbutan-1-one;1-[(2S)-6-bromo-2-methyl-3,4-dihydro-2H-1,5-naphthyridin-1-yl]ethanone;1-[(2S)-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-3,4-dihydro-2H-1,5-naphthyridin-1-yl]ethanone;1-cyclopropyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;2-isocyanatopropane?

The canonical SMILES for 1-[(2S)-1-acetyl-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-2,3-dihydropyrido[2,3-b]pyrazin-4-yl]-3-methylbutan-1-one;1-[(2S)-6-bromo-2-methyl-3,4-dihydro-2H-1,5-naphthyridin-1-yl]ethanone;1-[(2S)-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-3,4-dihydro-2H-1,5-naphthyridin-1-yl]ethanone;1-cyclopropyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;2-isocyanatopropane is CC(=O)N1c2ccc(-c3cnn(C4CC4)c3)nc2CC[C@@H]1C.CC(=O)N1c2ccc(-c3cnn(C4CC4)c3)nc2N(C(=O)CC(C)C)C[C@@H]1C.CC(=O)N1c2ccc(Br)nc2CC[C@@H]1C.CC(C)N=C=O.CC1(C)OB(c2cnn(C3CC3)c2)OC1(C)C.

What is the InChIKey of 1-[(2S)-1-acetyl-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-2,3-dihydropyrido[2,3-b]pyrazin-4-yl]-3-methylbutan-1-one;1-[(2S)-6-bromo-2-methyl-3,4-dihydro-2H-1,5-naphthyridin-1-yl]ethanone;1-[(2S)-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-3,4-dihydro-2H-1,5-naphthyridin-1-yl]ethanone;1-cyclopropyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;2-isocyanatopropane?

The InChIKey is FPLRYFPRWMNVGT-MKKLLJEISA-N. The full InChI is InChI=1S/C21H27N5O2.C17H20N4O.C12H19BN2O2.C11H13BrN2O.C4H7NO/c1-13(2)9-20(28)24-11-14(3)26(15(4)27)19-8-7-18(23-21(19)24)16-10-22-25(12-16)17-5-6-17;1-11-3-6-16-17(21(11)12(2)22)8-7-15(19-16)13-9-18-20(10-13)14-4-5-14;1-11(2)12(3,4)17-13(16-11)9-7-14-15(8-9)10-5-6-10;1-7-3-4-9-10(14(7)8(2)15)5-6-11(12)13-9;1-4(2)5-3-6/h7-8,10,12-14,17H,5-6,9,11H2,1-4H3;7-11,14H,3-6H2,1-2H3;7-8,10H,5-6H2,1-4H3;5-7H,3-4H2,1-2H3;4H,1-2H3/t14-;11-;;7-;/m00.0./s1.

What are the key properties of 1-[(2S)-1-acetyl-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-2,3-dihydropyrido[2,3-b]pyrazin-4-yl]-3-methylbutan-1-one;1-[(2S)-6-bromo-2-methyl-3,4-dihydro-2H-1,5-naphthyridin-1-yl]ethanone;1-[(2S)-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-3,4-dihydro-2H-1,5-naphthyridin-1-yl]ethanone;1-cyclopropyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;2-isocyanatopropane?

1-[(2S)-1-acetyl-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-2,3-dihydropyrido[2,3-b]pyrazin-4-yl]-3-methylbutan-1-one;1-[(2S)-6-bromo-2-methyl-3,4-dihydro-2H-1,5-naphthyridin-1-yl]ethanone;1-[(2S)-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-3,4-dihydro-2H-1,5-naphthyridin-1-yl]ethanone;1-cyclopropyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;2-isocyanatopropane has a molecular weight of 1266.21 g/mol, XLogP of 11.16, 9 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-1-acetyl-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-2,3-dihydropyrido[2,3-b]pyrazin-4-yl]-3-methylbutan-1-one;1-[(2S)-6-bromo-2-methyl-3,4-dihydro-2H-1,5-naphthyridin-1-yl]ethanone;1-[(2S)-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-3,4-dihydro-2H-1,5-naphthyridin-1-yl]ethanone;1-cyclopropyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;2-isocyanatopropane is sourced from PubChem (CID 158102726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).