1-[2-[3-bromo-5-[(1-ethylpyrazol-4-yl)methyl]pyrazol-1-yl]-5-fluorophenyl]ethanol;1-[2-[3-bromo-5-[(1-ethylpyrazol-4-yl)methyl]pyrazol-1-yl]-5-fluorophenyl]ethanone

C34H34Br2F2N8O2 — CID 165041201

About 1-[2-[3-bromo-5-[(1-ethylpyrazol-4-yl)methyl]pyrazol-1-yl]-5-fluorophenyl]ethanol;1-[2-[3-bromo-5-[(1-ethylpyrazol-4-yl)methyl]pyrazol-1-yl]-5-fluorophenyl]ethanone

1-[2-[3-bromo-5-[(1-ethylpyrazol-4-yl)methyl]pyrazol-1-yl]-5-fluorophenyl]ethanol;1-[2-[3-bromo-5-[(1-ethylpyrazol-4-yl)methyl]pyrazol-1-yl]-5-fluorophenyl]ethanone (PubChem CID 165041201) has the molecular formula C34H34Br2F2N8O2 and a molecular weight of 784.50 g/mol. Its IUPAC name is 1-[2-[3-bromo-5-[(1-ethylpyrazol-4-yl)methyl]pyrazol-1-yl]-5-fluorophenyl]ethanol;1-[2-[3-bromo-5-[(1-ethylpyrazol-4-yl)methyl]pyrazol-1-yl]-5-fluorophenyl]ethanone.

Molecular Properties

• Compound Name: 1-[2-[3-bromo-5-[(1-ethylpyrazol-4-yl)methyl]pyrazol-1-yl]-5-fluorophenyl]ethanol;1-[2-[3-bromo-5-[(1-ethylpyrazol-4-yl)methyl]pyrazol-1-yl]-5-fluorophenyl]ethanone
• PubChem CID: 165041201
• Molecular Formula: C34H34Br2F2N8O2
• Molecular Weight: 784.50 g/mol
• Exact Mass: 782.11
• IUPAC Name: 1-[2-[3-bromo-5-[(1-ethylpyrazol-4-yl)methyl]pyrazol-1-yl]-5-fluorophenyl]ethanol;1-[2-[3-bromo-5-[(1-ethylpyrazol-4-yl)methyl]pyrazol-1-yl]-5-fluorophenyl]ethanone
• SMILES: CCn1cc(Cc2cc(Br)nn2-c2ccc(F)cc2C(C)=O)cn1.CCn1cc(Cc2cc(Br)nn2-c2ccc(F)cc2C(C)O)cn1
• InChI: InChI=1S/C17H18BrFN4O.C17H16BrFN4O/c2*1-3-22-10-12(9-20-22)6-14-8-17(18)21-23(14)16-5-4-13(19)7-15(16)11(2)24/h4-5,7-11,24H,3,6H2,1-2H3;4-5,7-10H,3,6H2,1-2H3
• InChIKey: ODSPUNIJNOMQBA-UHFFFAOYSA-N
• XLogP: 7.42
• TPSA: 108.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	784.50
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-bromo-5-[(1-ethylpyrazol-4-yl)methyl]pyrazol-1-yl]-5-fluorophenyl]ethanol;1-[2-[3-bromo-5-[(1-ethylpyrazol-4-yl)methyl]pyrazol-1-yl]-5-fluorophenyl]ethanone?

The IUPAC name of 1-[2-[3-bromo-5-[(1-ethylpyrazol-4-yl)methyl]pyrazol-1-yl]-5-fluorophenyl]ethanol;1-[2-[3-bromo-5-[(1-ethylpyrazol-4-yl)methyl]pyrazol-1-yl]-5-fluorophenyl]ethanone (CID 165041201) is 1-[2-[3-bromo-5-[(1-ethylpyrazol-4-yl)methyl]pyrazol-1-yl]-5-fluorophenyl]ethanol;1-[2-[3-bromo-5-[(1-ethylpyrazol-4-yl)methyl]pyrazol-1-yl]-5-fluorophenyl]ethanone.

What is the SMILES notation for 1-[2-[3-bromo-5-[(1-ethylpyrazol-4-yl)methyl]pyrazol-1-yl]-5-fluorophenyl]ethanol;1-[2-[3-bromo-5-[(1-ethylpyrazol-4-yl)methyl]pyrazol-1-yl]-5-fluorophenyl]ethanone?

The canonical SMILES for 1-[2-[3-bromo-5-[(1-ethylpyrazol-4-yl)methyl]pyrazol-1-yl]-5-fluorophenyl]ethanol;1-[2-[3-bromo-5-[(1-ethylpyrazol-4-yl)methyl]pyrazol-1-yl]-5-fluorophenyl]ethanone is CCn1cc(Cc2cc(Br)nn2-c2ccc(F)cc2C(C)=O)cn1.CCn1cc(Cc2cc(Br)nn2-c2ccc(F)cc2C(C)O)cn1.

What is the InChIKey of 1-[2-[3-bromo-5-[(1-ethylpyrazol-4-yl)methyl]pyrazol-1-yl]-5-fluorophenyl]ethanol;1-[2-[3-bromo-5-[(1-ethylpyrazol-4-yl)methyl]pyrazol-1-yl]-5-fluorophenyl]ethanone?

The InChIKey is ODSPUNIJNOMQBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrFN4O.C17H16BrFN4O/c2*1-3-22-10-12(9-20-22)6-14-8-17(18)21-23(14)16-5-4-13(19)7-15(16)11(2)24/h4-5,7-11,24H,3,6H2,1-2H3;4-5,7-10H,3,6H2,1-2H3.

What are the key properties of 1-[2-[3-bromo-5-[(1-ethylpyrazol-4-yl)methyl]pyrazol-1-yl]-5-fluorophenyl]ethanol;1-[2-[3-bromo-5-[(1-ethylpyrazol-4-yl)methyl]pyrazol-1-yl]-5-fluorophenyl]ethanone?

1-[2-[3-bromo-5-[(1-ethylpyrazol-4-yl)methyl]pyrazol-1-yl]-5-fluorophenyl]ethanol;1-[2-[3-bromo-5-[(1-ethylpyrazol-4-yl)methyl]pyrazol-1-yl]-5-fluorophenyl]ethanone has a molecular weight of 784.50 g/mol, XLogP of 7.42, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[3-bromo-5-[(1-ethylpyrazol-4-yl)methyl]pyrazol-1-yl]-5-fluorophenyl]ethanol;1-[2-[3-bromo-5-[(1-ethylpyrazol-4-yl)methyl]pyrazol-1-yl]-5-fluorophenyl]ethanone is sourced from PubChem (CID 165041201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).