3-ethyl-1-[2-[(3S)-5-(2-fluorophenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)urea

C27H34FN5O4 — CID 93132824

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

3-ethyl-1-[2-[(3S)-5-(2-fluorophenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)urea (PubChem CID 93132824) has the molecular formula C27H34FN5O4 and a molecular weight of 511.60 g/mol. Its IUPAC name is 3-ethyl-1-[2-[(3S)-5-(2-fluorophenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)urea.

Molecular Properties

• Compound Name: 3-ethyl-1-[2-[(3S)-5-(2-fluorophenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)urea
• PubChem CID: 93132824
• Molecular Formula: C27H34FN5O4
• Molecular Weight: 511.60 g/mol
• Exact Mass: 511.26
• IUPAC Name: 3-ethyl-1-[2-[(3S)-5-(2-fluorophenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)urea
• SMILES: CCNC(=O)N(CCN1CCOCC1)CC(=O)N1N=C(c2ccccc2F)C[C@H]1c1ccccc1OC
• InChI: InChI=1S/C27H34FN5O4/c1-3-29-27(35)32(13-12-31-14-16-37-17-15-31)19-26(34)33-24(21-9-5-7-11-25(21)36-2)18-23(30-33)20-8-4-6-10-22(20)28/h4-11,24H,3,12-19H2,1-2H3,(H,29,35)/t24-/m0/s1
• InChIKey: ROEHDEHWIUBMGG-DEOSSOPVSA-N
• XLogP: 2.88
• TPSA: 86.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.60
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-ethyl-1-[2-[(3S)-5-(2-fluorophenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)urea (CID 93132824) is 3-ethyl-1-[2-[(3S)-5-(2-fluorophenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)urea.

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

The canonical SMILES for 3-ethyl-1-[2-[(3S)-5-(2-fluorophenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)urea is CCNC(=O)N(CCN1CCOCC1)CC(=O)N1N=C(c2ccccc2F)C[C@H]1c1ccccc1OC.

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

The InChIKey is ROEHDEHWIUBMGG-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H34FN5O4/c1-3-29-27(35)32(13-12-31-14-16-37-17-15-31)19-26(34)33-24(21-9-5-7-11-25(21)36-2)18-23(30-33)20-8-4-6-10-22(20)28/h4-11,24H,3,12-19H2,1-2H3,(H,29,35)/t24-/m0/s1.

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

3-ethyl-1-[2-[(3S)-5-(2-fluorophenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)urea has a molecular weight of 511.60 g/mol, XLogP of 2.88, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethyl-1-[2-[(3S)-5-(2-fluorophenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)urea is sourced from PubChem (CID 93132824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).