1-[2-[(3S)-3-(2-fluorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)-3-propan-2-ylurea

C27H33F2N5O3 — CID 93130258

About 1-[2-[(3S)-3-(2-fluorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)-3-propan-2-ylurea

1-[2-[(3S)-3-(2-fluorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)-3-propan-2-ylurea (PubChem CID 93130258) has the molecular formula C27H33F2N5O3 and a molecular weight of 513.59 g/mol. Its IUPAC name is 1-[2-[(3S)-3-(2-fluorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)-3-propan-2-ylurea.

Molecular Properties

• Compound Name: 1-[2-[(3S)-3-(2-fluorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)-3-propan-2-ylurea
• PubChem CID: 93130258
• Molecular Formula: C27H33F2N5O3
• Molecular Weight: 513.59 g/mol
• Exact Mass: 513.26
• IUPAC Name: 1-[2-[(3S)-3-(2-fluorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)-3-propan-2-ylurea
• SMILES: CC(C)NC(=O)N(CCN1CCOCC1)CC(=O)N1N=C(c2ccc(F)cc2)C[C@H]1c1ccccc1F
• InChI: InChI=1S/C27H33F2N5O3/c1-19(2)30-27(36)33(12-11-32-13-15-37-16-14-32)18-26(35)34-25(22-5-3-4-6-23(22)29)17-24(31-34)20-7-9-21(28)10-8-20/h3-10,19,25H,11-18H2,1-2H3,(H,30,36)/t25-/m0/s1
• InChIKey: WWJMFXHCBFWKOK-VWLOTQADSA-N
• XLogP: 3.39
• TPSA: 77.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.59
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[2-[(3S)-3-(2-fluorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)-3-propan-2-ylurea (CID 93130258) is 1-[2-[(3S)-3-(2-fluorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)-3-propan-2-ylurea.

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

The canonical SMILES for 1-[2-[(3S)-3-(2-fluorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)-3-propan-2-ylurea is CC(C)NC(=O)N(CCN1CCOCC1)CC(=O)N1N=C(c2ccc(F)cc2)C[C@H]1c1ccccc1F.

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

The InChIKey is WWJMFXHCBFWKOK-VWLOTQADSA-N. The full InChI is InChI=1S/C27H33F2N5O3/c1-19(2)30-27(36)33(12-11-32-13-15-37-16-14-32)18-26(35)34-25(22-5-3-4-6-23(22)29)17-24(31-34)20-7-9-21(28)10-8-20/h3-10,19,25H,11-18H2,1-2H3,(H,30,36)/t25-/m0/s1.

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

1-[2-[(3S)-3-(2-fluorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)-3-propan-2-ylurea has a molecular weight of 513.59 g/mol, XLogP of 3.39, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(3S)-3-(2-fluorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)-3-propan-2-ylurea is sourced from PubChem (CID 93130258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).