tert-butyl N-[4-(4-bromopyrazol-1-yl)-2-pyridinyl]carbamate;tert-butyl N-(4-fluoro-2-pyridinyl)carbamate;tert-butyl N-[4-(4-propan-2-ylpyrazol-1-yl)-2-pyridinyl]carbamate

C39H50BrFN10O6 — CID 163954625

About tert-butyl N-[4-(4-bromopyrazol-1-yl)-2-pyridinyl]carbamate;tert-butyl N-(4-fluoro-2-pyridinyl)carbamate;tert-butyl N-[4-(4-propan-2-ylpyrazol-1-yl)-2-pyridinyl]carbamate

tert-butyl N-[4-(4-bromopyrazol-1-yl)-2-pyridinyl]carbamate;tert-butyl N-(4-fluoro-2-pyridinyl)carbamate;tert-butyl N-[4-(4-propan-2-ylpyrazol-1-yl)-2-pyridinyl]carbamate (PubChem CID 163954625) has the molecular formula C39H50BrFN10O6 and a molecular weight of 853.79 g/mol. Its IUPAC name is tert-butyl N-[4-(4-bromopyrazol-1-yl)-2-pyridinyl]carbamate;tert-butyl N-(4-fluoro-2-pyridinyl)carbamate;tert-butyl N-[4-(4-propan-2-ylpyrazol-1-yl)-2-pyridinyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-(4-bromopyrazol-1-yl)-2-pyridinyl]carbamate;tert-butyl N-(4-fluoro-2-pyridinyl)carbamate;tert-butyl N-[4-(4-propan-2-ylpyrazol-1-yl)-2-pyridinyl]carbamate
• PubChem CID: 163954625
• Molecular Formula: C39H50BrFN10O6
• Molecular Weight: 853.79 g/mol
• Exact Mass: 852.31
• IUPAC Name: tert-butyl N-[4-(4-bromopyrazol-1-yl)-2-pyridinyl]carbamate;tert-butyl N-(4-fluoro-2-pyridinyl)carbamate;tert-butyl N-[4-(4-propan-2-ylpyrazol-1-yl)-2-pyridinyl]carbamate
• SMILES: CC(C)(C)OC(=O)Nc1cc(-n2cc(Br)cn2)ccn1.CC(C)(C)OC(=O)Nc1cc(F)ccn1.CC(C)c1cnn(-c2ccnc(NC(=O)OC(C)(C)C)c2)c1
• InChI: InChI=1S/C16H22N4O2.C13H15BrN4O2.C10H13FN2O2/c1-11(2)12-9-18-20(10-12)13-6-7-17-14(8-13)19-15(21)22-16(3,4)5;1-13(2,3)20-12(19)17-11-6-10(4-5-15-11)18-8-9(14)7-16-18;1-10(2,3)15-9(14)13-8-6-7(11)4-5-12-8/h6-11H,1-5H3,(H,17,19,21);4-8H,1-3H3,(H,15,17,19);4-6H,1-3H3,(H,12,13,14)
• InChIKey: SCGYKSVVJMJRGJ-UHFFFAOYSA-N
• XLogP: 9.68
• TPSA: 189.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	853.79
LogP ≤ 5	9.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(4-bromopyrazol-1-yl)-2-pyridinyl]carbamate;tert-butyl N-(4-fluoro-2-pyridinyl)carbamate;tert-butyl N-[4-(4-propan-2-ylpyrazol-1-yl)-2-pyridinyl]carbamate?

The IUPAC name of tert-butyl N-[4-(4-bromopyrazol-1-yl)-2-pyridinyl]carbamate;tert-butyl N-(4-fluoro-2-pyridinyl)carbamate;tert-butyl N-[4-(4-propan-2-ylpyrazol-1-yl)-2-pyridinyl]carbamate (CID 163954625) is tert-butyl N-[4-(4-bromopyrazol-1-yl)-2-pyridinyl]carbamate;tert-butyl N-(4-fluoro-2-pyridinyl)carbamate;tert-butyl N-[4-(4-propan-2-ylpyrazol-1-yl)-2-pyridinyl]carbamate.

What is the SMILES notation for tert-butyl N-[4-(4-bromopyrazol-1-yl)-2-pyridinyl]carbamate;tert-butyl N-(4-fluoro-2-pyridinyl)carbamate;tert-butyl N-[4-(4-propan-2-ylpyrazol-1-yl)-2-pyridinyl]carbamate?

The canonical SMILES for tert-butyl N-[4-(4-bromopyrazol-1-yl)-2-pyridinyl]carbamate;tert-butyl N-(4-fluoro-2-pyridinyl)carbamate;tert-butyl N-[4-(4-propan-2-ylpyrazol-1-yl)-2-pyridinyl]carbamate is CC(C)(C)OC(=O)Nc1cc(-n2cc(Br)cn2)ccn1.CC(C)(C)OC(=O)Nc1cc(F)ccn1.CC(C)c1cnn(-c2ccnc(NC(=O)OC(C)(C)C)c2)c1.

What is the InChIKey of tert-butyl N-[4-(4-bromopyrazol-1-yl)-2-pyridinyl]carbamate;tert-butyl N-(4-fluoro-2-pyridinyl)carbamate;tert-butyl N-[4-(4-propan-2-ylpyrazol-1-yl)-2-pyridinyl]carbamate?

The InChIKey is SCGYKSVVJMJRGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O2.C13H15BrN4O2.C10H13FN2O2/c1-11(2)12-9-18-20(10-12)13-6-7-17-14(8-13)19-15(21)22-16(3,4)5;1-13(2,3)20-12(19)17-11-6-10(4-5-15-11)18-8-9(14)7-16-18;1-10(2,3)15-9(14)13-8-6-7(11)4-5-12-8/h6-11H,1-5H3,(H,17,19,21);4-8H,1-3H3,(H,15,17,19);4-6H,1-3H3,(H,12,13,14).

What are the key properties of tert-butyl N-[4-(4-bromopyrazol-1-yl)-2-pyridinyl]carbamate;tert-butyl N-(4-fluoro-2-pyridinyl)carbamate;tert-butyl N-[4-(4-propan-2-ylpyrazol-1-yl)-2-pyridinyl]carbamate?

tert-butyl N-[4-(4-bromopyrazol-1-yl)-2-pyridinyl]carbamate;tert-butyl N-(4-fluoro-2-pyridinyl)carbamate;tert-butyl N-[4-(4-propan-2-ylpyrazol-1-yl)-2-pyridinyl]carbamate has a molecular weight of 853.79 g/mol, XLogP of 9.68, 6 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-(4-bromopyrazol-1-yl)-2-pyridinyl]carbamate;tert-butyl N-(4-fluoro-2-pyridinyl)carbamate;tert-butyl N-[4-(4-propan-2-ylpyrazol-1-yl)-2-pyridinyl]carbamate is sourced from PubChem (CID 163954625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).