1-[3-cyclopentyl-1-[3-[2-[3-(dimethylamino)pyrrolidin-1-yl]-2-oxoethyl]phenyl]pyrazol-5-yl]-3-(2,3-dichlorophenyl)urea

C29H34Cl2N6O2 — CID 67271856

About 1-[3-cyclopentyl-1-[3-[2-[3-(dimethylamino)pyrrolidin-1-yl]-2-oxoethyl]phenyl]pyrazol-5-yl]-3-(2,3-dichlorophenyl)urea

1-[3-cyclopentyl-1-[3-[2-[3-(dimethylamino)pyrrolidin-1-yl]-2-oxoethyl]phenyl]pyrazol-5-yl]-3-(2,3-dichlorophenyl)urea (PubChem CID 67271856) has the molecular formula C29H34Cl2N6O2 and a molecular weight of 569.54 g/mol. Its IUPAC name is 1-[3-cyclopentyl-1-[3-[2-[3-(dimethylamino)pyrrolidin-1-yl]-2-oxoethyl]phenyl]pyrazol-5-yl]-3-(2,3-dichlorophenyl)urea.

Molecular Properties

• Compound Name: 1-[3-cyclopentyl-1-[3-[2-[3-(dimethylamino)pyrrolidin-1-yl]-2-oxoethyl]phenyl]pyrazol-5-yl]-3-(2,3-dichlorophenyl)urea
• PubChem CID: 67271856
• Molecular Formula: C29H34Cl2N6O2
• Molecular Weight: 569.54 g/mol
• Exact Mass: 568.21
• IUPAC Name: 1-[3-cyclopentyl-1-[3-[2-[3-(dimethylamino)pyrrolidin-1-yl]-2-oxoethyl]phenyl]pyrazol-5-yl]-3-(2,3-dichlorophenyl)urea
• SMILES: CN(C)C1CCN(C(=O)Cc2cccc(-n3nc(C4CCCC4)cc3NC(=O)Nc3cccc(Cl)c3Cl)c2)C1
• InChI: InChI=1S/C29H34Cl2N6O2/c1-35(2)22-13-14-36(18-22)27(38)16-19-7-5-10-21(15-19)37-26(17-25(34-37)20-8-3-4-9-20)33-29(39)32-24-12-6-11-23(30)28(24)31/h5-7,10-12,15,17,20,22H,3-4,8-9,13-14,16,18H2,1-2H3,(H2,32,33,39)
• InChIKey: XELAVLOFKSMCRW-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 82.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.54
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[3-cyclopentyl-1-[3-[2-[3-(dimethylamino)pyrrolidin-1-yl]-2-oxoethyl]phenyl]pyrazol-5-yl]-3-(2,3-dichlorophenyl)urea?

The IUPAC name of 1-[3-cyclopentyl-1-[3-[2-[3-(dimethylamino)pyrrolidin-1-yl]-2-oxoethyl]phenyl]pyrazol-5-yl]-3-(2,3-dichlorophenyl)urea (CID 67271856) is 1-[3-cyclopentyl-1-[3-[2-[3-(dimethylamino)pyrrolidin-1-yl]-2-oxoethyl]phenyl]pyrazol-5-yl]-3-(2,3-dichlorophenyl)urea.

What is the SMILES notation for 1-[3-cyclopentyl-1-[3-[2-[3-(dimethylamino)pyrrolidin-1-yl]-2-oxoethyl]phenyl]pyrazol-5-yl]-3-(2,3-dichlorophenyl)urea?

The canonical SMILES for 1-[3-cyclopentyl-1-[3-[2-[3-(dimethylamino)pyrrolidin-1-yl]-2-oxoethyl]phenyl]pyrazol-5-yl]-3-(2,3-dichlorophenyl)urea is CN(C)C1CCN(C(=O)Cc2cccc(-n3nc(C4CCCC4)cc3NC(=O)Nc3cccc(Cl)c3Cl)c2)C1.

What is the InChIKey of 1-[3-cyclopentyl-1-[3-[2-[3-(dimethylamino)pyrrolidin-1-yl]-2-oxoethyl]phenyl]pyrazol-5-yl]-3-(2,3-dichlorophenyl)urea?

The InChIKey is XELAVLOFKSMCRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34Cl2N6O2/c1-35(2)22-13-14-36(18-22)27(38)16-19-7-5-10-21(15-19)37-26(17-25(34-37)20-8-3-4-9-20)33-29(39)32-24-12-6-11-23(30)28(24)31/h5-7,10-12,15,17,20,22H,3-4,8-9,13-14,16,18H2,1-2H3,(H2,32,33,39).

What are the key properties of 1-[3-cyclopentyl-1-[3-[2-[3-(dimethylamino)pyrrolidin-1-yl]-2-oxoethyl]phenyl]pyrazol-5-yl]-3-(2,3-dichlorophenyl)urea?

1-[3-cyclopentyl-1-[3-[2-[3-(dimethylamino)pyrrolidin-1-yl]-2-oxoethyl]phenyl]pyrazol-5-yl]-3-(2,3-dichlorophenyl)urea has a molecular weight of 569.54 g/mol, XLogP of 6.19, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-cyclopentyl-1-[3-[2-[3-(dimethylamino)pyrrolidin-1-yl]-2-oxoethyl]phenyl]pyrazol-5-yl]-3-(2,3-dichlorophenyl)urea is sourced from PubChem (CID 67271856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).