3-[1-[4-bromo-3-[1-(2-fluorocyclohexa-1,5-dien-1-yl)ethenylamino]-1H-pyrazol-5-yl]ethenylamino]-5-(2-ethylphenyl)-5-methylhexan-2-one

C28H34BrFN4O — CID 142965292

About 3-[1-[4-bromo-3-[1-(2-fluorocyclohexa-1,5-dien-1-yl)ethenylamino]-1H-pyrazol-5-yl]ethenylamino]-5-(2-ethylphenyl)-5-methylhexan-2-one

3-[1-[4-bromo-3-[1-(2-fluorocyclohexa-1,5-dien-1-yl)ethenylamino]-1H-pyrazol-5-yl]ethenylamino]-5-(2-ethylphenyl)-5-methylhexan-2-one (PubChem CID 142965292) has the molecular formula C28H34BrFN4O and a molecular weight of 541.51 g/mol. Its IUPAC name is 3-[1-[4-bromo-3-[1-(2-fluorocyclohexa-1,5-dien-1-yl)ethenylamino]-1H-pyrazol-5-yl]ethenylamino]-5-(2-ethylphenyl)-5-methylhexan-2-one.

Molecular Properties

• Compound Name: 3-[1-[4-bromo-3-[1-(2-fluorocyclohexa-1,5-dien-1-yl)ethenylamino]-1H-pyrazol-5-yl]ethenylamino]-5-(2-ethylphenyl)-5-methylhexan-2-one
• PubChem CID: 142965292
• Molecular Formula: C28H34BrFN4O
• Molecular Weight: 541.51 g/mol
• Exact Mass: 540.19
• IUPAC Name: 3-[1-[4-bromo-3-[1-(2-fluorocyclohexa-1,5-dien-1-yl)ethenylamino]-1H-pyrazol-5-yl]ethenylamino]-5-(2-ethylphenyl)-5-methylhexan-2-one
• SMILES: C=C(Nc1n[nH]c(C(=C)NC(CC(C)(C)c2ccccc2CC)C(C)=O)c1Br)C1=C(F)CCC=C1
• InChI: InChI=1S/C28H34BrFN4O/c1-7-20-12-8-10-14-22(20)28(5,6)16-24(19(4)35)31-18(3)26-25(29)27(34-33-26)32-17(2)21-13-9-11-15-23(21)30/h8-10,12-14,24,31H,2-3,7,11,15-16H2,1,4-6H3,(H2,32,33,34)
• InChIKey: NRPRERZYFDXXJG-UHFFFAOYSA-N
• XLogP: 7.12
• TPSA: 69.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.51
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-bromo-3-[1-(2-fluorocyclohexa-1,5-dien-1-yl)ethenylamino]-1H-pyrazol-5-yl]ethenylamino]-5-(2-ethylphenyl)-5-methylhexan-2-one?

The IUPAC name of 3-[1-[4-bromo-3-[1-(2-fluorocyclohexa-1,5-dien-1-yl)ethenylamino]-1H-pyrazol-5-yl]ethenylamino]-5-(2-ethylphenyl)-5-methylhexan-2-one (CID 142965292) is 3-[1-[4-bromo-3-[1-(2-fluorocyclohexa-1,5-dien-1-yl)ethenylamino]-1H-pyrazol-5-yl]ethenylamino]-5-(2-ethylphenyl)-5-methylhexan-2-one.

What is the SMILES notation for 3-[1-[4-bromo-3-[1-(2-fluorocyclohexa-1,5-dien-1-yl)ethenylamino]-1H-pyrazol-5-yl]ethenylamino]-5-(2-ethylphenyl)-5-methylhexan-2-one?

The canonical SMILES for 3-[1-[4-bromo-3-[1-(2-fluorocyclohexa-1,5-dien-1-yl)ethenylamino]-1H-pyrazol-5-yl]ethenylamino]-5-(2-ethylphenyl)-5-methylhexan-2-one is C=C(Nc1n[nH]c(C(=C)NC(CC(C)(C)c2ccccc2CC)C(C)=O)c1Br)C1=C(F)CCC=C1.

What is the InChIKey of 3-[1-[4-bromo-3-[1-(2-fluorocyclohexa-1,5-dien-1-yl)ethenylamino]-1H-pyrazol-5-yl]ethenylamino]-5-(2-ethylphenyl)-5-methylhexan-2-one?

The InChIKey is NRPRERZYFDXXJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34BrFN4O/c1-7-20-12-8-10-14-22(20)28(5,6)16-24(19(4)35)31-18(3)26-25(29)27(34-33-26)32-17(2)21-13-9-11-15-23(21)30/h8-10,12-14,24,31H,2-3,7,11,15-16H2,1,4-6H3,(H2,32,33,34).

What are the key properties of 3-[1-[4-bromo-3-[1-(2-fluorocyclohexa-1,5-dien-1-yl)ethenylamino]-1H-pyrazol-5-yl]ethenylamino]-5-(2-ethylphenyl)-5-methylhexan-2-one?

3-[1-[4-bromo-3-[1-(2-fluorocyclohexa-1,5-dien-1-yl)ethenylamino]-1H-pyrazol-5-yl]ethenylamino]-5-(2-ethylphenyl)-5-methylhexan-2-one has a molecular weight of 541.51 g/mol, XLogP of 7.12, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[4-bromo-3-[1-(2-fluorocyclohexa-1,5-dien-1-yl)ethenylamino]-1H-pyrazol-5-yl]ethenylamino]-5-(2-ethylphenyl)-5-methylhexan-2-one is sourced from PubChem (CID 142965292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).