1-[2-[(3R)-3-(3,4-dimethoxyphenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-ethyl-1-methylurea

C25H32N4O4 — CID 93131717

About 1-[2-[(3R)-3-(3,4-dimethoxyphenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-ethyl-1-methylurea

1-[2-[(3R)-3-(3,4-dimethoxyphenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-ethyl-1-methylurea (PubChem CID 93131717) has the molecular formula C25H32N4O4 and a molecular weight of 452.56 g/mol. Its IUPAC name is 1-[2-[(3R)-3-(3,4-dimethoxyphenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-ethyl-1-methylurea.

Molecular Properties

• Compound Name: 1-[2-[(3R)-3-(3,4-dimethoxyphenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-ethyl-1-methylurea
• PubChem CID: 93131717
• Molecular Formula: C25H32N4O4
• Molecular Weight: 452.56 g/mol
• Exact Mass: 452.24
• IUPAC Name: 1-[2-[(3R)-3-(3,4-dimethoxyphenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-ethyl-1-methylurea
• SMILES: CCNC(=O)N(C)CC(=O)N1N=C(c2ccc(C)c(C)c2)C[C@@H]1c1ccc(OC)c(OC)c1
• InChI: InChI=1S/C25H32N4O4/c1-7-26-25(31)28(4)15-24(30)29-21(19-10-11-22(32-5)23(13-19)33-6)14-20(27-29)18-9-8-16(2)17(3)12-18/h8-13,21H,7,14-15H2,1-6H3,(H,26,31)/t21-/m1/s1
• InChIKey: ZVSRTCXBKNODOQ-OAQYLSRUSA-N
• XLogP: 3.66
• TPSA: 83.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.56
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3R)-3-(3,4-dimethoxyphenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-ethyl-1-methylurea?

The IUPAC name of 1-[2-[(3R)-3-(3,4-dimethoxyphenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-ethyl-1-methylurea (CID 93131717) is 1-[2-[(3R)-3-(3,4-dimethoxyphenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-ethyl-1-methylurea.

What is the SMILES notation for 1-[2-[(3R)-3-(3,4-dimethoxyphenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-ethyl-1-methylurea?

The canonical SMILES for 1-[2-[(3R)-3-(3,4-dimethoxyphenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-ethyl-1-methylurea is CCNC(=O)N(C)CC(=O)N1N=C(c2ccc(C)c(C)c2)C[C@@H]1c1ccc(OC)c(OC)c1.

What is the InChIKey of 1-[2-[(3R)-3-(3,4-dimethoxyphenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-ethyl-1-methylurea?

The InChIKey is ZVSRTCXBKNODOQ-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H32N4O4/c1-7-26-25(31)28(4)15-24(30)29-21(19-10-11-22(32-5)23(13-19)33-6)14-20(27-29)18-9-8-16(2)17(3)12-18/h8-13,21H,7,14-15H2,1-6H3,(H,26,31)/t21-/m1/s1.

What are the key properties of 1-[2-[(3R)-3-(3,4-dimethoxyphenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-ethyl-1-methylurea?

1-[2-[(3R)-3-(3,4-dimethoxyphenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-ethyl-1-methylurea has a molecular weight of 452.56 g/mol, XLogP of 3.66, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(3R)-3-(3,4-dimethoxyphenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-ethyl-1-methylurea is sourced from PubChem (CID 93131717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).