1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]urea

C23H26ClN5O2 — CID 86969971

About 1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]urea

1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]urea (PubChem CID 86969971) has the molecular formula C23H26ClN5O2 and a molecular weight of 439.95 g/mol. Its IUPAC name is 1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]urea.

Molecular Properties

• Compound Name: 1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]urea
• PubChem CID: 86969971
• Molecular Formula: C23H26ClN5O2
• Molecular Weight: 439.95 g/mol
• Exact Mass: 439.18
• IUPAC Name: 1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]urea
• SMILES: COc1cccc(N2CCC(CNC(=O)NCc3cnn(-c4ccc(Cl)cc4)c3)C2)c1
• InChI: InChI=1S/C23H26ClN5O2/c1-31-22-4-2-3-21(11-22)28-10-9-17(15-28)12-25-23(30)26-13-18-14-27-29(16-18)20-7-5-19(24)6-8-20/h2-8,11,14,16-17H,9-10,12-13,15H2,1H3,(H2,25,26,30)
• InChIKey: LSHORXHWICYBKL-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 71.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.95
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]urea?

The IUPAC name of 1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]urea (CID 86969971) is 1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]urea.

What is the SMILES notation for 1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]urea?

The canonical SMILES for 1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]urea is COc1cccc(N2CCC(CNC(=O)NCc3cnn(-c4ccc(Cl)cc4)c3)C2)c1.

What is the InChIKey of 1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]urea?

The InChIKey is LSHORXHWICYBKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN5O2/c1-31-22-4-2-3-21(11-22)28-10-9-17(15-28)12-25-23(30)26-13-18-14-27-29(16-18)20-7-5-19(24)6-8-20/h2-8,11,14,16-17H,9-10,12-13,15H2,1H3,(H2,25,26,30).

What are the key properties of 1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]urea?

1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]urea has a molecular weight of 439.95 g/mol, XLogP of 3.86, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]urea is sourced from PubChem (CID 86969971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).