3-tert-butyl-1-[2-[(3R)-5-(4-fluorophenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)urea

C29H38FN5O4 — CID 98440582

About 3-tert-butyl-1-[2-[(3R)-5-(4-fluorophenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)urea

3-tert-butyl-1-[2-[(3R)-5-(4-fluorophenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)urea (PubChem CID 98440582) has the molecular formula C29H38FN5O4 and a molecular weight of 539.65 g/mol. Its IUPAC name is 3-tert-butyl-1-[2-[(3R)-5-(4-fluorophenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)urea.

Molecular Properties

• Compound Name: 3-tert-butyl-1-[2-[(3R)-5-(4-fluorophenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)urea
• PubChem CID: 98440582
• Molecular Formula: C29H38FN5O4
• Molecular Weight: 539.65 g/mol
• Exact Mass: 539.29
• IUPAC Name: 3-tert-butyl-1-[2-[(3R)-5-(4-fluorophenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)urea
• SMILES: COc1ccccc1[C@H]1CC(c2ccc(F)cc2)=NN1C(=O)CN(CCN1CCOCC1)C(=O)NC(C)(C)C
• InChI: InChI=1S/C29H38FN5O4/c1-29(2,3)31-28(37)34(14-13-33-15-17-39-18-16-33)20-27(36)35-25(23-7-5-6-8-26(23)38-4)19-24(32-35)21-9-11-22(30)12-10-21/h5-12,25H,13-20H2,1-4H3,(H,31,37)/t25-/m1/s1
• InChIKey: HQTQKNQBVHCJNR-RUZDIDTESA-N
• XLogP: 3.65
• TPSA: 86.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.65
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-[2-[(3R)-5-(4-fluorophenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)urea?

The IUPAC name of 3-tert-butyl-1-[2-[(3R)-5-(4-fluorophenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)urea (CID 98440582) is 3-tert-butyl-1-[2-[(3R)-5-(4-fluorophenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)urea.

What is the SMILES notation for 3-tert-butyl-1-[2-[(3R)-5-(4-fluorophenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)urea?

The canonical SMILES for 3-tert-butyl-1-[2-[(3R)-5-(4-fluorophenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)urea is COc1ccccc1[C@H]1CC(c2ccc(F)cc2)=NN1C(=O)CN(CCN1CCOCC1)C(=O)NC(C)(C)C.

What is the InChIKey of 3-tert-butyl-1-[2-[(3R)-5-(4-fluorophenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)urea?

The InChIKey is HQTQKNQBVHCJNR-RUZDIDTESA-N. The full InChI is InChI=1S/C29H38FN5O4/c1-29(2,3)31-28(37)34(14-13-33-15-17-39-18-16-33)20-27(36)35-25(23-7-5-6-8-26(23)38-4)19-24(32-35)21-9-11-22(30)12-10-21/h5-12,25H,13-20H2,1-4H3,(H,31,37)/t25-/m1/s1.

What are the key properties of 3-tert-butyl-1-[2-[(3R)-5-(4-fluorophenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)urea?

3-tert-butyl-1-[2-[(3R)-5-(4-fluorophenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)urea has a molecular weight of 539.65 g/mol, XLogP of 3.65, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-tert-butyl-1-[2-[(3R)-5-(4-fluorophenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)urea is sourced from PubChem (CID 98440582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).