(1-methylpyrazol-4-yl)boronic acid;2-(1-methylpyrazol-4-yl)-5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]tetrazole;5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-2H-tetrazole

C38H33BF6N12O2 — CID 158413987

About (1-methylpyrazol-4-yl)boronic acid;2-(1-methylpyrazol-4-yl)-5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]tetrazole;5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-2H-tetrazole

(1-methylpyrazol-4-yl)boronic acid;2-(1-methylpyrazol-4-yl)-5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]tetrazole;5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-2H-tetrazole (PubChem CID 158413987) has the molecular formula C38H33BF6N12O2 and a molecular weight of 814.56 g/mol. Its IUPAC name is (1-methylpyrazol-4-yl)boronic acid;2-(1-methylpyrazol-4-yl)-5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]tetrazole;5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-2H-tetrazole.

Molecular Properties

• Compound Name: (1-methylpyrazol-4-yl)boronic acid;2-(1-methylpyrazol-4-yl)-5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]tetrazole;5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-2H-tetrazole
• PubChem CID: 158413987
• Molecular Formula: C38H33BF6N12O2
• Molecular Weight: 814.56 g/mol
• Exact Mass: 814.28
• IUPAC Name: (1-methylpyrazol-4-yl)boronic acid;2-(1-methylpyrazol-4-yl)-5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]tetrazole;5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-2H-tetrazole
• SMILES: Cn1cc(-n2nnc(-c3ccccc3Cc3ccc(C(F)(F)F)cc3)n2)cn1.Cn1cc(B(O)O)cn1.FC(F)(F)c1ccc(Cc2ccccc2-c2nn[nH]n2)cc1
• InChI: InChI=1S/C19H15F3N6.C15H11F3N4.C4H7BN2O2/c1-27-12-16(11-23-27)28-25-18(24-26-28)17-5-3-2-4-14(17)10-13-6-8-15(9-7-13)19(20,21)22;16-15(17,18)12-7-5-10(6-8-12)9-11-3-1-2-4-13(11)14-19-21-22-20-14;1-7-3-4(2-6-7)5(8)9/h2-9,11-12H,10H2,1H3;1-8H,9H2,(H,19,20,21,22);2-3,8-9H,1H3
• InChIKey: GZQPWPJBKHYQIC-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 174.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	814.56
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1-methylpyrazol-4-yl)boronic acid;2-(1-methylpyrazol-4-yl)-5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]tetrazole;5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-2H-tetrazole?

The IUPAC name of (1-methylpyrazol-4-yl)boronic acid;2-(1-methylpyrazol-4-yl)-5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]tetrazole;5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-2H-tetrazole (CID 158413987) is (1-methylpyrazol-4-yl)boronic acid;2-(1-methylpyrazol-4-yl)-5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]tetrazole;5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-2H-tetrazole.

What is the SMILES notation for (1-methylpyrazol-4-yl)boronic acid;2-(1-methylpyrazol-4-yl)-5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]tetrazole;5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-2H-tetrazole?

The canonical SMILES for (1-methylpyrazol-4-yl)boronic acid;2-(1-methylpyrazol-4-yl)-5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]tetrazole;5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-2H-tetrazole is Cn1cc(-n2nnc(-c3ccccc3Cc3ccc(C(F)(F)F)cc3)n2)cn1.Cn1cc(B(O)O)cn1.FC(F)(F)c1ccc(Cc2ccccc2-c2nn[nH]n2)cc1.

What is the InChIKey of (1-methylpyrazol-4-yl)boronic acid;2-(1-methylpyrazol-4-yl)-5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]tetrazole;5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-2H-tetrazole?

The InChIKey is GZQPWPJBKHYQIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N6.C15H11F3N4.C4H7BN2O2/c1-27-12-16(11-23-27)28-25-18(24-26-28)17-5-3-2-4-14(17)10-13-6-8-15(9-7-13)19(20,21)22;16-15(17,18)12-7-5-10(6-8-12)9-11-3-1-2-4-13(11)14-19-21-22-20-14;1-7-3-4(2-6-7)5(8)9/h2-9,11-12H,10H2,1H3;1-8H,9H2,(H,19,20,21,22);2-3,8-9H,1H3.

What are the key properties of (1-methylpyrazol-4-yl)boronic acid;2-(1-methylpyrazol-4-yl)-5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]tetrazole;5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-2H-tetrazole?

(1-methylpyrazol-4-yl)boronic acid;2-(1-methylpyrazol-4-yl)-5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]tetrazole;5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-2H-tetrazole has a molecular weight of 814.56 g/mol, XLogP of 5.25, 8 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (1-methylpyrazol-4-yl)boronic acid;2-(1-methylpyrazol-4-yl)-5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]tetrazole;5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-2H-tetrazole is sourced from PubChem (CID 158413987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).