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

C26H29BrN6O — CID 90169133

About 1-[(3E,5Z)-4-bromo-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-2-methylidenecyclodeca-3,5-dien-1-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea (PubChem CID 90169133) has the molecular formula C26H29BrN6O and a molecular weight of 521.46 g/mol. Its IUPAC name is 1-[(3E,5Z)-4-bromo-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-2-methylidenecyclodeca-3,5-dien-1-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
• PubChem CID: 90169133
• Molecular Formula: C26H29BrN6O
• Molecular Weight: 521.46 g/mol
• Exact Mass: 520.16
• IUPAC Name: 1-[(3E,5Z)-4-bromo-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\CCCCC1NC(=O)Nc1c(C)c(-c2cnn(C)c2)nn1-c1ccccc1
• InChI: InChI=1S/C26H29BrN6O/c1-18-15-21(27)11-7-4-5-10-14-23(18)29-26(34)30-25-19(2)24(20-16-28-32(3)17-20)31-33(25)22-12-8-6-9-13-22/h6-9,11-13,15-17,23H,1,4-5,10,14H2,2-3H3,(H2,29,30,34)/b11-7-,21-15+
• InChIKey: DYNSRCUVQCDXFP-UNUYMBNPSA-N
• XLogP: 6.04
• TPSA: 76.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.46
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(3E,5Z)-4-bromo-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-2-methylidenecyclodeca-3,5-dien-1-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea (CID 90169133) is 1-[(3E,5Z)-4-bromo-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-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-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\CCCCC1NC(=O)Nc1c(C)c(-c2cnn(C)c2)nn1-c1ccccc1.

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

The InChIKey is DYNSRCUVQCDXFP-UNUYMBNPSA-N. The full InChI is InChI=1S/C26H29BrN6O/c1-18-15-21(27)11-7-4-5-10-14-23(18)29-26(34)30-25-19(2)24(20-16-28-32(3)17-20)31-33(25)22-12-8-6-9-13-22/h6-9,11-13,15-17,23H,1,4-5,10,14H2,2-3H3,(H2,29,30,34)/b11-7-,21-15+.

What are the key properties of 1-[(3E,5Z)-4-bromo-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-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 521.46 g/mol, XLogP of 6.04, 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-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 90169133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).