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

C25H32FN5O3S — CID 93131792

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

1-[2-[(3S)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)-3-propylurea (PubChem CID 93131792) has the molecular formula C25H32FN5O3S and a molecular weight of 501.63 g/mol. Its IUPAC name is 1-[2-[(3S)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)-3-propylurea.

Molecular Properties

• Compound Name: 1-[2-[(3S)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)-3-propylurea
• PubChem CID: 93131792
• Molecular Formula: C25H32FN5O3S
• Molecular Weight: 501.63 g/mol
• Exact Mass: 501.22
• IUPAC Name: 1-[2-[(3S)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)-3-propylurea
• SMILES: CCCNC(=O)N(CCN1CCOCC1)CC(=O)N1N=C(c2cccs2)C[C@H]1c1ccc(F)cc1
• InChI: InChI=1S/C25H32FN5O3S/c1-2-9-27-25(33)30(11-10-29-12-14-34-15-13-29)18-24(32)31-22(19-5-7-20(26)8-6-19)17-21(28-31)23-4-3-16-35-23/h3-8,16,22H,2,9-15,17-18H2,1H3,(H,27,33)/t22-/m0/s1
• InChIKey: JINJEBWLNJZCQJ-QFIPXVFZSA-N
• XLogP: 3.32
• TPSA: 77.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.63
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[2-[(3S)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)-3-propylurea (CID 93131792) is 1-[2-[(3S)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)-3-propylurea.

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

The canonical SMILES for 1-[2-[(3S)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)-3-propylurea is CCCNC(=O)N(CCN1CCOCC1)CC(=O)N1N=C(c2cccs2)C[C@H]1c1ccc(F)cc1.

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

The InChIKey is JINJEBWLNJZCQJ-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H32FN5O3S/c1-2-9-27-25(33)30(11-10-29-12-14-34-15-13-29)18-24(32)31-22(19-5-7-20(26)8-6-19)17-21(28-31)23-4-3-16-35-23/h3-8,16,22H,2,9-15,17-18H2,1H3,(H,27,33)/t22-/m0/s1.

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

1-[2-[(3S)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)-3-propylurea has a molecular weight of 501.63 g/mol, XLogP of 3.32, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(3S)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)-3-propylurea is sourced from PubChem (CID 93131792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).