1-[2-[(3R)-5-(2,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)-3-propan-2-ylurea

C30H41N5O6 — CID 98404505

About 1-[2-[(3R)-5-(2,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)-3-propan-2-ylurea

1-[2-[(3R)-5-(2,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)-3-propan-2-ylurea (PubChem CID 98404505) has the molecular formula C30H41N5O6 and a molecular weight of 567.69 g/mol. Its IUPAC name is 1-[2-[(3R)-5-(2,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)-3-propan-2-ylurea.

Molecular Properties

• Compound Name: 1-[2-[(3R)-5-(2,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)-3-propan-2-ylurea
• PubChem CID: 98404505
• Molecular Formula: C30H41N5O6
• Molecular Weight: 567.69 g/mol
• Exact Mass: 567.31
• IUPAC Name: 1-[2-[(3R)-5-(2,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)-3-propan-2-ylurea
• SMILES: COc1ccc([C@H]2CC(c3ccc(OC)cc3OC)=NN2C(=O)CN(CCN2CCOCC2)C(=O)NC(C)C)cc1
• InChI: InChI=1S/C30H41N5O6/c1-21(2)31-30(37)34(13-12-33-14-16-41-17-15-33)20-29(36)35-27(22-6-8-23(38-3)9-7-22)19-26(32-35)25-11-10-24(39-4)18-28(25)40-5/h6-11,18,21,27H,12-17,19-20H2,1-5H3,(H,31,37)/t27-/m1/s1
• InChIKey: HRXWTIOHJBZGMS-HHHXNRCGSA-N
• XLogP: 3.14
• TPSA: 105.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.69
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-[2-[(3R)-5-(2,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)-3-propan-2-ylurea (CID 98404505) is 1-[2-[(3R)-5-(2,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)-3-propan-2-ylurea.

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

The canonical SMILES for 1-[2-[(3R)-5-(2,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)-3-propan-2-ylurea is COc1ccc([C@H]2CC(c3ccc(OC)cc3OC)=NN2C(=O)CN(CCN2CCOCC2)C(=O)NC(C)C)cc1.

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

The InChIKey is HRXWTIOHJBZGMS-HHHXNRCGSA-N. The full InChI is InChI=1S/C30H41N5O6/c1-21(2)31-30(37)34(13-12-33-14-16-41-17-15-33)20-29(36)35-27(22-6-8-23(38-3)9-7-22)19-26(32-35)25-11-10-24(39-4)18-28(25)40-5/h6-11,18,21,27H,12-17,19-20H2,1-5H3,(H,31,37)/t27-/m1/s1.

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

1-[2-[(3R)-5-(2,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)-3-propan-2-ylurea has a molecular weight of 567.69 g/mol, XLogP of 3.14, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(3R)-5-(2,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)-3-propan-2-ylurea is sourced from PubChem (CID 98404505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).