3-(3,4-dichlorophenyl)-1-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-1-(2-methylpropyl)urea

C30H39Cl2FN6O — CID 42877820

About 3-(3,4-dichlorophenyl)-1-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-1-(2-methylpropyl)urea

3-(3,4-dichlorophenyl)-1-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-1-(2-methylpropyl)urea (PubChem CID 42877820) has the molecular formula C30H39Cl2FN6O and a molecular weight of 589.59 g/mol. Its IUPAC name is 3-(3,4-dichlorophenyl)-1-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-1-(2-methylpropyl)urea.

Molecular Properties

• Compound Name: 3-(3,4-dichlorophenyl)-1-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-1-(2-methylpropyl)urea
• PubChem CID: 42877820
• Molecular Formula: C30H39Cl2FN6O
• Molecular Weight: 589.59 g/mol
• Exact Mass: 588.25
• IUPAC Name: 3-(3,4-dichlorophenyl)-1-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-1-(2-methylpropyl)urea
• SMILES: CCc1nn(-c2ccc(F)cc2)c(N2CCN(C(C)C)CC2)c1CN(CC(C)C)C(=O)Nc1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C30H39Cl2FN6O/c1-6-28-25(19-38(18-20(2)3)30(40)34-23-9-12-26(31)27(32)17-23)29(37-15-13-36(14-16-37)21(4)5)39(35-28)24-10-7-22(33)8-11-24/h7-12,17,20-21H,6,13-16,18-19H2,1-5H3,(H,34,40)
• InChIKey: DSODFMCHSWKUAH-UHFFFAOYSA-N
• XLogP: 7.10
• TPSA: 56.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.59
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dichlorophenyl)-1-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-1-(2-methylpropyl)urea?

The IUPAC name of 3-(3,4-dichlorophenyl)-1-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-1-(2-methylpropyl)urea (CID 42877820) is 3-(3,4-dichlorophenyl)-1-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-1-(2-methylpropyl)urea.

What is the SMILES notation for 3-(3,4-dichlorophenyl)-1-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-1-(2-methylpropyl)urea?

The canonical SMILES for 3-(3,4-dichlorophenyl)-1-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-1-(2-methylpropyl)urea is CCc1nn(-c2ccc(F)cc2)c(N2CCN(C(C)C)CC2)c1CN(CC(C)C)C(=O)Nc1ccc(Cl)c(Cl)c1.

What is the InChIKey of 3-(3,4-dichlorophenyl)-1-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-1-(2-methylpropyl)urea?

The InChIKey is DSODFMCHSWKUAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39Cl2FN6O/c1-6-28-25(19-38(18-20(2)3)30(40)34-23-9-12-26(31)27(32)17-23)29(37-15-13-36(14-16-37)21(4)5)39(35-28)24-10-7-22(33)8-11-24/h7-12,17,20-21H,6,13-16,18-19H2,1-5H3,(H,34,40).

What are the key properties of 3-(3,4-dichlorophenyl)-1-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-1-(2-methylpropyl)urea?

3-(3,4-dichlorophenyl)-1-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-1-(2-methylpropyl)urea has a molecular weight of 589.59 g/mol, XLogP of 7.10, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3,4-dichlorophenyl)-1-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-1-(2-methylpropyl)urea is sourced from PubChem (CID 42877820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).