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

C28H35ClFN5O3 — CID 98439391

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

3-tert-butyl-1-[2-[(3S)-5-(2-chlorophenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)urea (PubChem CID 98439391) has the molecular formula C28H35ClFN5O3 and a molecular weight of 544.07 g/mol. Its IUPAC name is 3-tert-butyl-1-[2-[(3S)-5-(2-chlorophenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)urea.

Molecular Properties

• Compound Name: 3-tert-butyl-1-[2-[(3S)-5-(2-chlorophenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)urea
• PubChem CID: 98439391
• Molecular Formula: C28H35ClFN5O3
• Molecular Weight: 544.07 g/mol
• Exact Mass: 543.24
• IUPAC Name: 3-tert-butyl-1-[2-[(3S)-5-(2-chlorophenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)urea
• SMILES: CC(C)(C)NC(=O)N(CCN1CCOCC1)CC(=O)N1N=C(c2ccccc2Cl)C[C@H]1c1ccccc1F
• InChI: InChI=1S/C28H35ClFN5O3/c1-28(2,3)31-27(37)34(13-12-33-14-16-38-17-15-33)19-26(36)35-25(21-9-5-7-11-23(21)30)18-24(32-35)20-8-4-6-10-22(20)29/h4-11,25H,12-19H2,1-3H3,(H,31,37)/t25-/m0/s1
• InChIKey: JWYUHQGRYMBGBX-VWLOTQADSA-N
• XLogP: 4.30
• TPSA: 77.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.07
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-tert-butyl-1-[2-[(3S)-5-(2-chlorophenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)urea (CID 98439391) is 3-tert-butyl-1-[2-[(3S)-5-(2-chlorophenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)urea.

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

The canonical SMILES for 3-tert-butyl-1-[2-[(3S)-5-(2-chlorophenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)urea is CC(C)(C)NC(=O)N(CCN1CCOCC1)CC(=O)N1N=C(c2ccccc2Cl)C[C@H]1c1ccccc1F.

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

The InChIKey is JWYUHQGRYMBGBX-VWLOTQADSA-N. The full InChI is InChI=1S/C28H35ClFN5O3/c1-28(2,3)31-27(37)34(13-12-33-14-16-38-17-15-33)19-26(36)35-25(21-9-5-7-11-23(21)30)18-24(32-35)20-8-4-6-10-22(20)29/h4-11,25H,12-19H2,1-3H3,(H,31,37)/t25-/m0/s1.

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

3-tert-butyl-1-[2-[(3S)-5-(2-chlorophenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)urea has a molecular weight of 544.07 g/mol, XLogP of 4.30, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-tert-butyl-1-[2-[(3S)-5-(2-chlorophenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)urea is sourced from PubChem (CID 98439391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).