1-[2-[(3S)-5-(2-chlorophenyl)-3-(2,5-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)-3-[4-(trifluoromethyl)phenyl]urea

C33H35ClF3N5O5 — CID 99673270

About 1-[2-[(3S)-5-(2-chlorophenyl)-3-(2,5-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)-3-[4-(trifluoromethyl)phenyl]urea

1-[2-[(3S)-5-(2-chlorophenyl)-3-(2,5-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 99673270) has the molecular formula C33H35ClF3N5O5 and a molecular weight of 674.12 g/mol. Its IUPAC name is 1-[2-[(3S)-5-(2-chlorophenyl)-3-(2,5-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[2-[(3S)-5-(2-chlorophenyl)-3-(2,5-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)-3-[4-(trifluoromethyl)phenyl]urea
• PubChem CID: 99673270
• Molecular Formula: C33H35ClF3N5O5
• Molecular Weight: 674.12 g/mol
• Exact Mass: 673.23
• IUPAC Name: 1-[2-[(3S)-5-(2-chlorophenyl)-3-(2,5-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)-3-[4-(trifluoromethyl)phenyl]urea
• SMILES: COc1ccc(OC)c([C@@H]2CC(c3ccccc3Cl)=NN2C(=O)CN(CCN2CCOCC2)C(=O)Nc2ccc(C(F)(F)F)cc2)c1
• InChI: InChI=1S/C33H35ClF3N5O5/c1-45-24-11-12-30(46-2)26(19-24)29-20-28(25-5-3-4-6-27(25)34)39-42(29)31(43)21-41(14-13-40-15-17-47-18-16-40)32(44)38-23-9-7-22(8-10-23)33(35,36)37/h3-12,19,29H,13-18,20-21H2,1-2H3,(H,38,44)/t29-/m0/s1
• InChIKey: VFXVXKVBPVIJRF-LJAQVGFWSA-N
• XLogP: 5.92
• TPSA: 95.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.12
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3S)-5-(2-chlorophenyl)-3-(2,5-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)-3-[4-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[2-[(3S)-5-(2-chlorophenyl)-3-(2,5-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)-3-[4-(trifluoromethyl)phenyl]urea (CID 99673270) is 1-[2-[(3S)-5-(2-chlorophenyl)-3-(2,5-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)-3-[4-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for 1-[2-[(3S)-5-(2-chlorophenyl)-3-(2,5-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)-3-[4-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-[2-[(3S)-5-(2-chlorophenyl)-3-(2,5-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)-3-[4-(trifluoromethyl)phenyl]urea is COc1ccc(OC)c([C@@H]2CC(c3ccccc3Cl)=NN2C(=O)CN(CCN2CCOCC2)C(=O)Nc2ccc(C(F)(F)F)cc2)c1.

What is the InChIKey of 1-[2-[(3S)-5-(2-chlorophenyl)-3-(2,5-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)-3-[4-(trifluoromethyl)phenyl]urea?

The InChIKey is VFXVXKVBPVIJRF-LJAQVGFWSA-N. The full InChI is InChI=1S/C33H35ClF3N5O5/c1-45-24-11-12-30(46-2)26(19-24)29-20-28(25-5-3-4-6-27(25)34)39-42(29)31(43)21-41(14-13-40-15-17-47-18-16-40)32(44)38-23-9-7-22(8-10-23)33(35,36)37/h3-12,19,29H,13-18,20-21H2,1-2H3,(H,38,44)/t29-/m0/s1.

What are the key properties of 1-[2-[(3S)-5-(2-chlorophenyl)-3-(2,5-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)-3-[4-(trifluoromethyl)phenyl]urea?

1-[2-[(3S)-5-(2-chlorophenyl)-3-(2,5-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 674.12 g/mol, XLogP of 5.92, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(3S)-5-(2-chlorophenyl)-3-(2,5-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 99673270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).