N-[7-(1-methyl-3-phenylpyrazol-4-yl)-1,5-naphthyridin-2-yl]-5-propan-2-yl-N-(2-trimethylsilylethoxymethyl)-1,3,4-thiadiazol-2-amine;1-methyl-3-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

C45H56BN9O3SSi — CID 161122108

About N-[7-(1-methyl-3-phenylpyrazol-4-yl)-1,5-naphthyridin-2-yl]-5-propan-2-yl-N-(2-trimethylsilylethoxymethyl)-1,3,4-thiadiazol-2-amine;1-methyl-3-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

N-[7-(1-methyl-3-phenylpyrazol-4-yl)-1,5-naphthyridin-2-yl]-5-propan-2-yl-N-(2-trimethylsilylethoxymethyl)-1,3,4-thiadiazol-2-amine;1-methyl-3-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (PubChem CID 161122108) has the molecular formula C45H56BN9O3SSi and a molecular weight of 841.97 g/mol. Its IUPAC name is N-[7-(1-methyl-3-phenylpyrazol-4-yl)-1,5-naphthyridin-2-yl]-5-propan-2-yl-N-(2-trimethylsilylethoxymethyl)-1,3,4-thiadiazol-2-amine;1-methyl-3-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

Molecular Properties

• Compound Name: N-[7-(1-methyl-3-phenylpyrazol-4-yl)-1,5-naphthyridin-2-yl]-5-propan-2-yl-N-(2-trimethylsilylethoxymethyl)-1,3,4-thiadiazol-2-amine;1-methyl-3-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
• PubChem CID: 161122108
• Molecular Formula: C45H56BN9O3SSi
• Molecular Weight: 841.97 g/mol
• Exact Mass: 841.41
• IUPAC Name: N-[7-(1-methyl-3-phenylpyrazol-4-yl)-1,5-naphthyridin-2-yl]-5-propan-2-yl-N-(2-trimethylsilylethoxymethyl)-1,3,4-thiadiazol-2-amine;1-methyl-3-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
• SMILES: CC(C)c1nnc(N(COCC[Si](C)(C)C)c2ccc3ncc(-c4cn(C)nc4-c4ccccc4)cc3n2)s1.Cn1cc(B2OC(C)(C)C(C)(C)O2)c(-c2ccccc2)n1
• InChI: InChI=1S/C29H35N7OSSi.C16H21BN2O2/c1-20(2)28-32-33-29(38-28)36(19-37-14-15-39(4,5)6)26-13-12-24-25(31-26)16-22(17-30-24)23-18-35(3)34-27(23)21-10-8-7-9-11-21;1-15(2)16(3,4)21-17(20-15)13-11-19(5)18-14(13)12-9-7-6-8-10-12/h7-13,16-18,20H,14-15,19H2,1-6H3;6-11H,1-5H3
• InChIKey: ULBXJHGLJOVHHA-UHFFFAOYSA-N
• XLogP: 9.51
• TPSA: 118.13 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	841.97
LogP ≤ 5	9.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[7-(1-methyl-3-phenylpyrazol-4-yl)-1,5-naphthyridin-2-yl]-5-propan-2-yl-N-(2-trimethylsilylethoxymethyl)-1,3,4-thiadiazol-2-amine;1-methyl-3-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

The IUPAC name of N-[7-(1-methyl-3-phenylpyrazol-4-yl)-1,5-naphthyridin-2-yl]-5-propan-2-yl-N-(2-trimethylsilylethoxymethyl)-1,3,4-thiadiazol-2-amine;1-methyl-3-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (CID 161122108) is N-[7-(1-methyl-3-phenylpyrazol-4-yl)-1,5-naphthyridin-2-yl]-5-propan-2-yl-N-(2-trimethylsilylethoxymethyl)-1,3,4-thiadiazol-2-amine;1-methyl-3-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

What is the SMILES notation for N-[7-(1-methyl-3-phenylpyrazol-4-yl)-1,5-naphthyridin-2-yl]-5-propan-2-yl-N-(2-trimethylsilylethoxymethyl)-1,3,4-thiadiazol-2-amine;1-methyl-3-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

The canonical SMILES for N-[7-(1-methyl-3-phenylpyrazol-4-yl)-1,5-naphthyridin-2-yl]-5-propan-2-yl-N-(2-trimethylsilylethoxymethyl)-1,3,4-thiadiazol-2-amine;1-methyl-3-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is CC(C)c1nnc(N(COCC[Si](C)(C)C)c2ccc3ncc(-c4cn(C)nc4-c4ccccc4)cc3n2)s1.Cn1cc(B2OC(C)(C)C(C)(C)O2)c(-c2ccccc2)n1.

What is the InChIKey of N-[7-(1-methyl-3-phenylpyrazol-4-yl)-1,5-naphthyridin-2-yl]-5-propan-2-yl-N-(2-trimethylsilylethoxymethyl)-1,3,4-thiadiazol-2-amine;1-methyl-3-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

The InChIKey is ULBXJHGLJOVHHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N7OSSi.C16H21BN2O2/c1-20(2)28-32-33-29(38-28)36(19-37-14-15-39(4,5)6)26-13-12-24-25(31-26)16-22(17-30-24)23-18-35(3)34-27(23)21-10-8-7-9-11-21;1-15(2)16(3,4)21-17(20-15)13-11-19(5)18-14(13)12-9-7-6-8-10-12/h7-13,16-18,20H,14-15,19H2,1-6H3;6-11H,1-5H3.

What are the key properties of N-[7-(1-methyl-3-phenylpyrazol-4-yl)-1,5-naphthyridin-2-yl]-5-propan-2-yl-N-(2-trimethylsilylethoxymethyl)-1,3,4-thiadiazol-2-amine;1-methyl-3-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

N-[7-(1-methyl-3-phenylpyrazol-4-yl)-1,5-naphthyridin-2-yl]-5-propan-2-yl-N-(2-trimethylsilylethoxymethyl)-1,3,4-thiadiazol-2-amine;1-methyl-3-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole has a molecular weight of 841.97 g/mol, XLogP of 9.51, 12 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[7-(1-methyl-3-phenylpyrazol-4-yl)-1,5-naphthyridin-2-yl]-5-propan-2-yl-N-(2-trimethylsilylethoxymethyl)-1,3,4-thiadiazol-2-amine;1-methyl-3-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is sourced from PubChem (CID 161122108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).