1-(2-chlorophenyl)-3-[2-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]piperidin-4-yl]pyrazol-3-yl]urea

C22H28ClN7O — CID 42462202

About 1-(2-chlorophenyl)-3-[2-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]piperidin-4-yl]pyrazol-3-yl]urea

1-(2-chlorophenyl)-3-[2-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]piperidin-4-yl]pyrazol-3-yl]urea (PubChem CID 42462202) has the molecular formula C22H28ClN7O and a molecular weight of 441.97 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-3-[2-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]piperidin-4-yl]pyrazol-3-yl]urea.

Molecular Properties

• Compound Name: 1-(2-chlorophenyl)-3-[2-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]piperidin-4-yl]pyrazol-3-yl]urea
• PubChem CID: 42462202
• Molecular Formula: C22H28ClN7O
• Molecular Weight: 441.97 g/mol
• Exact Mass: 441.20
• IUPAC Name: 1-(2-chlorophenyl)-3-[2-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]piperidin-4-yl]pyrazol-3-yl]urea
• SMILES: CCn1ncc(CN2CCC(n3nccc3NC(=O)Nc3ccccc3Cl)CC2)c1C
• InChI: InChI=1S/C22H28ClN7O/c1-3-29-16(2)17(14-25-29)15-28-12-9-18(10-13-28)30-21(8-11-24-30)27-22(31)26-20-7-5-4-6-19(20)23/h4-8,11,14,18H,3,9-10,12-13,15H2,1-2H3,(H2,26,27,31)
• InChIKey: GZHTYFOPDUUHFF-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 80.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.97
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-3-[2-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]piperidin-4-yl]pyrazol-3-yl]urea?

The IUPAC name of 1-(2-chlorophenyl)-3-[2-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]piperidin-4-yl]pyrazol-3-yl]urea (CID 42462202) is 1-(2-chlorophenyl)-3-[2-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]piperidin-4-yl]pyrazol-3-yl]urea.

What is the SMILES notation for 1-(2-chlorophenyl)-3-[2-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]piperidin-4-yl]pyrazol-3-yl]urea?

The canonical SMILES for 1-(2-chlorophenyl)-3-[2-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]piperidin-4-yl]pyrazol-3-yl]urea is CCn1ncc(CN2CCC(n3nccc3NC(=O)Nc3ccccc3Cl)CC2)c1C.

What is the InChIKey of 1-(2-chlorophenyl)-3-[2-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]piperidin-4-yl]pyrazol-3-yl]urea?

The InChIKey is GZHTYFOPDUUHFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN7O/c1-3-29-16(2)17(14-25-29)15-28-12-9-18(10-13-28)30-21(8-11-24-30)27-22(31)26-20-7-5-4-6-19(20)23/h4-8,11,14,18H,3,9-10,12-13,15H2,1-2H3,(H2,26,27,31).

What are the key properties of 1-(2-chlorophenyl)-3-[2-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]piperidin-4-yl]pyrazol-3-yl]urea?

1-(2-chlorophenyl)-3-[2-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]piperidin-4-yl]pyrazol-3-yl]urea has a molecular weight of 441.97 g/mol, XLogP of 4.54, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-chlorophenyl)-3-[2-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]piperidin-4-yl]pyrazol-3-yl]urea is sourced from PubChem (CID 42462202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).