1-[2-[(3S)-5-(2,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-propylurea

C27H36N4O6 — CID 93132766

About 1-[2-[(3S)-5-(2,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-propylurea

1-[2-[(3S)-5-(2,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-propylurea (PubChem CID 93132766) has the molecular formula C27H36N4O6 and a molecular weight of 512.61 g/mol. Its IUPAC name is 1-[2-[(3S)-5-(2,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-propylurea.

Molecular Properties

• Compound Name: 1-[2-[(3S)-5-(2,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-propylurea
• PubChem CID: 93132766
• Molecular Formula: C27H36N4O6
• Molecular Weight: 512.61 g/mol
• Exact Mass: 512.26
• IUPAC Name: 1-[2-[(3S)-5-(2,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-propylurea
• SMILES: CCCNC(=O)N(CCOC)CC(=O)N1N=C(c2ccc(OC)cc2OC)C[C@H]1c1ccc(OC)cc1
• InChI: InChI=1S/C27H36N4O6/c1-6-13-28-27(33)30(14-15-34-2)18-26(32)31-24(19-7-9-20(35-3)10-8-19)17-23(29-31)22-12-11-21(36-4)16-25(22)37-5/h7-12,16,24H,6,13-15,17-18H2,1-5H3,(H,28,33)/t24-/m0/s1
• InChIKey: FQPOKVPEQZRYMT-DEOSSOPVSA-N
• XLogP: 3.46
• TPSA: 101.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.61
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[2-[(3S)-5-(2,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-propylurea (CID 93132766) is 1-[2-[(3S)-5-(2,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-propylurea.

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

The canonical SMILES for 1-[2-[(3S)-5-(2,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-propylurea is CCCNC(=O)N(CCOC)CC(=O)N1N=C(c2ccc(OC)cc2OC)C[C@H]1c1ccc(OC)cc1.

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

The InChIKey is FQPOKVPEQZRYMT-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H36N4O6/c1-6-13-28-27(33)30(14-15-34-2)18-26(32)31-24(19-7-9-20(35-3)10-8-19)17-23(29-31)22-12-11-21(36-4)16-25(22)37-5/h7-12,16,24H,6,13-15,17-18H2,1-5H3,(H,28,33)/t24-/m0/s1.

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

1-[2-[(3S)-5-(2,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-propylurea has a molecular weight of 512.61 g/mol, XLogP of 3.46, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(3S)-5-(2,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-propylurea is sourced from PubChem (CID 93132766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).