1-[(3E,5Z)-4-bromo-8,8-dimethyl-2-methylidenecyclodeca-3,5-dien-1-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea

C28H33BrN6O — CID 90169136

About 1-[(3E,5Z)-4-bromo-8,8-dimethyl-2-methylidenecyclodeca-3,5-dien-1-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea

1-[(3E,5Z)-4-bromo-8,8-dimethyl-2-methylidenecyclodeca-3,5-dien-1-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea (PubChem CID 90169136) has the molecular formula C28H33BrN6O and a molecular weight of 549.52 g/mol. Its IUPAC name is 1-[(3E,5Z)-4-bromo-8,8-dimethyl-2-methylidenecyclodeca-3,5-dien-1-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea.

Molecular Properties

• Compound Name: 1-[(3E,5Z)-4-bromo-8,8-dimethyl-2-methylidenecyclodeca-3,5-dien-1-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
• PubChem CID: 90169136
• Molecular Formula: C28H33BrN6O
• Molecular Weight: 549.52 g/mol
• Exact Mass: 548.19
• IUPAC Name: 1-[(3E,5Z)-4-bromo-8,8-dimethyl-2-methylidenecyclodeca-3,5-dien-1-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
• SMILES: C=C1/C=C(Br)/C=C\CC(C)(C)CCC1NC(=O)Nc1c(C)c(-c2cnn(C)c2)nn1-c1ccccc1
• InChI: InChI=1S/C28H33BrN6O/c1-19-16-22(29)10-9-14-28(3,4)15-13-24(19)31-27(36)32-26-20(2)25(21-17-30-34(5)18-21)33-35(26)23-11-7-6-8-12-23/h6-12,16-18,24H,1,13-15H2,2-5H3,(H2,31,32,36)/b10-9-,22-16+
• InChIKey: MKALXKJOXWQQTN-JVBHYWGUSA-N
• XLogP: 6.67
• TPSA: 76.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.52
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(3E,5Z)-4-bromo-8,8-dimethyl-2-methylidenecyclodeca-3,5-dien-1-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea?

The IUPAC name of 1-[(3E,5Z)-4-bromo-8,8-dimethyl-2-methylidenecyclodeca-3,5-dien-1-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea (CID 90169136) is 1-[(3E,5Z)-4-bromo-8,8-dimethyl-2-methylidenecyclodeca-3,5-dien-1-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea.

What is the SMILES notation for 1-[(3E,5Z)-4-bromo-8,8-dimethyl-2-methylidenecyclodeca-3,5-dien-1-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea?

The canonical SMILES for 1-[(3E,5Z)-4-bromo-8,8-dimethyl-2-methylidenecyclodeca-3,5-dien-1-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea is C=C1/C=C(Br)/C=C\CC(C)(C)CCC1NC(=O)Nc1c(C)c(-c2cnn(C)c2)nn1-c1ccccc1.

What is the InChIKey of 1-[(3E,5Z)-4-bromo-8,8-dimethyl-2-methylidenecyclodeca-3,5-dien-1-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea?

The InChIKey is MKALXKJOXWQQTN-JVBHYWGUSA-N. The full InChI is InChI=1S/C28H33BrN6O/c1-19-16-22(29)10-9-14-28(3,4)15-13-24(19)31-27(36)32-26-20(2)25(21-17-30-34(5)18-21)33-35(26)23-11-7-6-8-12-23/h6-12,16-18,24H,1,13-15H2,2-5H3,(H2,31,32,36)/b10-9-,22-16+.

What are the key properties of 1-[(3E,5Z)-4-bromo-8,8-dimethyl-2-methylidenecyclodeca-3,5-dien-1-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea?

1-[(3E,5Z)-4-bromo-8,8-dimethyl-2-methylidenecyclodeca-3,5-dien-1-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea has a molecular weight of 549.52 g/mol, XLogP of 6.67, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3E,5Z)-4-bromo-8,8-dimethyl-2-methylidenecyclodeca-3,5-dien-1-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea is sourced from PubChem (CID 90169136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).