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

C29H39N5O4 — CID 93131526

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

1-[2-[(3S)-5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)-3-propylurea (PubChem CID 93131526) has the molecular formula C29H39N5O4 and a molecular weight of 521.66 g/mol. Its IUPAC name is 1-[2-[(3S)-5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)-3-propylurea.

Molecular Properties

• Compound Name: 1-[2-[(3S)-5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)-3-propylurea
• PubChem CID: 93131526
• Molecular Formula: C29H39N5O4
• Molecular Weight: 521.66 g/mol
• Exact Mass: 521.30
• IUPAC Name: 1-[2-[(3S)-5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)-3-propylurea
• SMILES: CCCNC(=O)N(CCN1CCOCC1)CC(=O)N1N=C(c2ccc(OC)cc2)C[C@H]1c1ccc(C)cc1
• InChI: InChI=1S/C29H39N5O4/c1-4-13-30-29(36)33(15-14-32-16-18-38-19-17-32)21-28(35)34-27(24-7-5-22(2)6-8-24)20-26(31-34)23-9-11-25(37-3)12-10-23/h5-12,27H,4,13-21H2,1-3H3,(H,30,36)/t27-/m0/s1
• InChIKey: GYJYBOAKNUKRGI-MHZLTWQESA-N
• XLogP: 3.44
• TPSA: 86.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.66
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[2-[(3S)-5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)-3-propylurea (CID 93131526) is 1-[2-[(3S)-5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)-3-propylurea.

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

The canonical SMILES for 1-[2-[(3S)-5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)-3-propylurea is CCCNC(=O)N(CCN1CCOCC1)CC(=O)N1N=C(c2ccc(OC)cc2)C[C@H]1c1ccc(C)cc1.

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

The InChIKey is GYJYBOAKNUKRGI-MHZLTWQESA-N. The full InChI is InChI=1S/C29H39N5O4/c1-4-13-30-29(36)33(15-14-32-16-18-38-19-17-32)21-28(35)34-27(24-7-5-22(2)6-8-24)20-26(31-34)23-9-11-25(37-3)12-10-23/h5-12,27H,4,13-21H2,1-3H3,(H,30,36)/t27-/m0/s1.

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

1-[2-[(3S)-5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)-3-propylurea has a molecular weight of 521.66 g/mol, XLogP of 3.44, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(3S)-5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)-3-propylurea is sourced from PubChem (CID 93131526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).