3-bromo-1-pyridin-3-ylpyrazole-4-carboxylic acid;tert-butyl N-(3-bromo-1-pyridin-3-ylpyrazol-4-yl)carbamate

C22H21Br2N7O4 — CID 158121313

About 3-bromo-1-pyridin-3-ylpyrazole-4-carboxylic acid;tert-butyl N-(3-bromo-1-pyridin-3-ylpyrazol-4-yl)carbamate

3-bromo-1-pyridin-3-ylpyrazole-4-carboxylic acid;tert-butyl N-(3-bromo-1-pyridin-3-ylpyrazol-4-yl)carbamate (PubChem CID 158121313) has the molecular formula C22H21Br2N7O4 and a molecular weight of 607.26 g/mol. Its IUPAC name is 3-bromo-1-pyridin-3-ylpyrazole-4-carboxylic acid;tert-butyl N-(3-bromo-1-pyridin-3-ylpyrazol-4-yl)carbamate.

Molecular Properties

• Compound Name: 3-bromo-1-pyridin-3-ylpyrazole-4-carboxylic acid;tert-butyl N-(3-bromo-1-pyridin-3-ylpyrazol-4-yl)carbamate
• PubChem CID: 158121313
• Molecular Formula: C22H21Br2N7O4
• Molecular Weight: 607.26 g/mol
• Exact Mass: 605.00
• IUPAC Name: 3-bromo-1-pyridin-3-ylpyrazole-4-carboxylic acid;tert-butyl N-(3-bromo-1-pyridin-3-ylpyrazol-4-yl)carbamate
• SMILES: CC(C)(C)OC(=O)Nc1cn(-c2cccnc2)nc1Br.O=C(O)c1cn(-c2cccnc2)nc1Br
• InChI: InChI=1S/C13H15BrN4O2.C9H6BrN3O2/c1-13(2,3)20-12(19)16-10-8-18(17-11(10)14)9-5-4-6-15-7-9;10-8-7(9(14)15)5-13(12-8)6-2-1-3-11-4-6/h4-8H,1-3H3,(H,16,19);1-5H,(H,14,15)
• InChIKey: FRQGFQNMZTXBRP-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 137.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.26
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-pyridin-3-ylpyrazole-4-carboxylic acid;tert-butyl N-(3-bromo-1-pyridin-3-ylpyrazol-4-yl)carbamate?

The IUPAC name of 3-bromo-1-pyridin-3-ylpyrazole-4-carboxylic acid;tert-butyl N-(3-bromo-1-pyridin-3-ylpyrazol-4-yl)carbamate (CID 158121313) is 3-bromo-1-pyridin-3-ylpyrazole-4-carboxylic acid;tert-butyl N-(3-bromo-1-pyridin-3-ylpyrazol-4-yl)carbamate.

What is the SMILES notation for 3-bromo-1-pyridin-3-ylpyrazole-4-carboxylic acid;tert-butyl N-(3-bromo-1-pyridin-3-ylpyrazol-4-yl)carbamate?

The canonical SMILES for 3-bromo-1-pyridin-3-ylpyrazole-4-carboxylic acid;tert-butyl N-(3-bromo-1-pyridin-3-ylpyrazol-4-yl)carbamate is CC(C)(C)OC(=O)Nc1cn(-c2cccnc2)nc1Br.O=C(O)c1cn(-c2cccnc2)nc1Br.

What is the InChIKey of 3-bromo-1-pyridin-3-ylpyrazole-4-carboxylic acid;tert-butyl N-(3-bromo-1-pyridin-3-ylpyrazol-4-yl)carbamate?

The InChIKey is FRQGFQNMZTXBRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN4O2.C9H6BrN3O2/c1-13(2,3)20-12(19)16-10-8-18(17-11(10)14)9-5-4-6-15-7-9;10-8-7(9(14)15)5-13(12-8)6-2-1-3-11-4-6/h4-8H,1-3H3,(H,16,19);1-5H,(H,14,15).

What are the key properties of 3-bromo-1-pyridin-3-ylpyrazole-4-carboxylic acid;tert-butyl N-(3-bromo-1-pyridin-3-ylpyrazol-4-yl)carbamate?

3-bromo-1-pyridin-3-ylpyrazole-4-carboxylic acid;tert-butyl N-(3-bromo-1-pyridin-3-ylpyrazol-4-yl)carbamate has a molecular weight of 607.26 g/mol, XLogP of 5.10, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-1-pyridin-3-ylpyrazole-4-carboxylic acid;tert-butyl N-(3-bromo-1-pyridin-3-ylpyrazol-4-yl)carbamate is sourced from PubChem (CID 158121313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).