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

C30H32F3N5O4S — CID 98445020

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

1-[2-[(3S)-3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 98445020) has the molecular formula C30H32F3N5O4S and a molecular weight of 615.68 g/mol. Its IUPAC name is 1-[2-[(3S)-3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[2-[(3S)-3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)-3-[4-(trifluoromethyl)phenyl]urea
• PubChem CID: 98445020
• Molecular Formula: C30H32F3N5O4S
• Molecular Weight: 615.68 g/mol
• Exact Mass: 615.21
• IUPAC Name: 1-[2-[(3S)-3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)-3-[4-(trifluoromethyl)phenyl]urea
• SMILES: COc1ccc([C@@H]2CC(c3cccs3)=NN2C(=O)CN(CCN2CCOCC2)C(=O)Nc2ccc(C(F)(F)F)cc2)cc1
• InChI: InChI=1S/C30H32F3N5O4S/c1-41-24-10-4-21(5-11-24)26-19-25(27-3-2-18-43-27)35-38(26)28(39)20-37(13-12-36-14-16-42-17-15-36)29(40)34-23-8-6-22(7-9-23)30(31,32)33/h2-11,18,26H,12-17,19-20H2,1H3,(H,34,40)/t26-/m0/s1
• InChIKey: RVNBCGWYIHRQCP-SANMLTNESA-N
• XLogP: 5.32
• TPSA: 86.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.68
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[2-[(3S)-3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)-3-[4-(trifluoromethyl)phenyl]urea (CID 98445020) is 1-[2-[(3S)-3-(4-methoxyphenyl)-5-thiophen-2-yl-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)-3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)-3-[4-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-[2-[(3S)-3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)-3-[4-(trifluoromethyl)phenyl]urea is COc1ccc([C@@H]2CC(c3cccs3)=NN2C(=O)CN(CCN2CCOCC2)C(=O)Nc2ccc(C(F)(F)F)cc2)cc1.

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

The InChIKey is RVNBCGWYIHRQCP-SANMLTNESA-N. The full InChI is InChI=1S/C30H32F3N5O4S/c1-41-24-10-4-21(5-11-24)26-19-25(27-3-2-18-43-27)35-38(26)28(39)20-37(13-12-36-14-16-42-17-15-36)29(40)34-23-8-6-22(7-9-23)30(31,32)33/h2-11,18,26H,12-17,19-20H2,1H3,(H,34,40)/t26-/m0/s1.

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

1-[2-[(3S)-3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 615.68 g/mol, XLogP of 5.32, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(3S)-3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 98445020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).