4-bromo-5-propan-2-yl-N-[1-[4-(pyridin-3-ylmethoxy)phenyl]ethyl]-1H-pyrazole-3-carboxamide

C21H23BrN4O2 — CID 56567640

About 4-bromo-5-propan-2-yl-N-[1-[4-(pyridin-3-ylmethoxy)phenyl]ethyl]-1H-pyrazole-3-carboxamide

4-bromo-5-propan-2-yl-N-[1-[4-(pyridin-3-ylmethoxy)phenyl]ethyl]-1H-pyrazole-3-carboxamide (PubChem CID 56567640) has the molecular formula C21H23BrN4O2 and a molecular weight of 443.35 g/mol. Its IUPAC name is 4-bromo-5-propan-2-yl-N-[1-[4-(pyridin-3-ylmethoxy)phenyl]ethyl]-1H-pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 4-bromo-5-propan-2-yl-N-[1-[4-(pyridin-3-ylmethoxy)phenyl]ethyl]-1H-pyrazole-3-carboxamide
• PubChem CID: 56567640
• Molecular Formula: C21H23BrN4O2
• Molecular Weight: 443.35 g/mol
• Exact Mass: 442.10
• IUPAC Name: 4-bromo-5-propan-2-yl-N-[1-[4-(pyridin-3-ylmethoxy)phenyl]ethyl]-1H-pyrazole-3-carboxamide
• SMILES: CC(C)c1[nH]nc(C(=O)NC(C)c2ccc(OCc3cccnc3)cc2)c1Br
• InChI: InChI=1S/C21H23BrN4O2/c1-13(2)19-18(22)20(26-25-19)21(27)24-14(3)16-6-8-17(9-7-16)28-12-15-5-4-10-23-11-15/h4-11,13-14H,12H2,1-3H3,(H,24,27)(H,25,26)
• InChIKey: VDFUSVZVYWGSSG-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 79.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.35
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-propan-2-yl-N-[1-[4-(pyridin-3-ylmethoxy)phenyl]ethyl]-1H-pyrazole-3-carboxamide?

The IUPAC name of 4-bromo-5-propan-2-yl-N-[1-[4-(pyridin-3-ylmethoxy)phenyl]ethyl]-1H-pyrazole-3-carboxamide (CID 56567640) is 4-bromo-5-propan-2-yl-N-[1-[4-(pyridin-3-ylmethoxy)phenyl]ethyl]-1H-pyrazole-3-carboxamide.

What is the SMILES notation for 4-bromo-5-propan-2-yl-N-[1-[4-(pyridin-3-ylmethoxy)phenyl]ethyl]-1H-pyrazole-3-carboxamide?

The canonical SMILES for 4-bromo-5-propan-2-yl-N-[1-[4-(pyridin-3-ylmethoxy)phenyl]ethyl]-1H-pyrazole-3-carboxamide is CC(C)c1[nH]nc(C(=O)NC(C)c2ccc(OCc3cccnc3)cc2)c1Br.

What is the InChIKey of 4-bromo-5-propan-2-yl-N-[1-[4-(pyridin-3-ylmethoxy)phenyl]ethyl]-1H-pyrazole-3-carboxamide?

The InChIKey is VDFUSVZVYWGSSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN4O2/c1-13(2)19-18(22)20(26-25-19)21(27)24-14(3)16-6-8-17(9-7-16)28-12-15-5-4-10-23-11-15/h4-11,13-14H,12H2,1-3H3,(H,24,27)(H,25,26).

What are the key properties of 4-bromo-5-propan-2-yl-N-[1-[4-(pyridin-3-ylmethoxy)phenyl]ethyl]-1H-pyrazole-3-carboxamide?

4-bromo-5-propan-2-yl-N-[1-[4-(pyridin-3-ylmethoxy)phenyl]ethyl]-1H-pyrazole-3-carboxamide has a molecular weight of 443.35 g/mol, XLogP of 4.76, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-5-propan-2-yl-N-[1-[4-(pyridin-3-ylmethoxy)phenyl]ethyl]-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 56567640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).