3-[(1R)-1-[1-(4-methoxyphenyl)pyrazol-4-yl]ethyl]-1-[(1-methylimidazol-2-yl)methyl]-1-propylurea

C21H28N6O2 — CID 125444689

About 3-[(1R)-1-[1-(4-methoxyphenyl)pyrazol-4-yl]ethyl]-1-[(1-methylimidazol-2-yl)methyl]-1-propylurea

3-[(1R)-1-[1-(4-methoxyphenyl)pyrazol-4-yl]ethyl]-1-[(1-methylimidazol-2-yl)methyl]-1-propylurea (PubChem CID 125444689) has the molecular formula C21H28N6O2 and a molecular weight of 396.50 g/mol. Its IUPAC name is 3-[(1R)-1-[1-(4-methoxyphenyl)pyrazol-4-yl]ethyl]-1-[(1-methylimidazol-2-yl)methyl]-1-propylurea.

Molecular Properties

• Compound Name: 3-[(1R)-1-[1-(4-methoxyphenyl)pyrazol-4-yl]ethyl]-1-[(1-methylimidazol-2-yl)methyl]-1-propylurea
• PubChem CID: 125444689
• Molecular Formula: C21H28N6O2
• Molecular Weight: 396.50 g/mol
• Exact Mass: 396.23
• IUPAC Name: 3-[(1R)-1-[1-(4-methoxyphenyl)pyrazol-4-yl]ethyl]-1-[(1-methylimidazol-2-yl)methyl]-1-propylurea
• SMILES: CCCN(Cc1nccn1C)C(=O)N[C@H](C)c1cnn(-c2ccc(OC)cc2)c1
• InChI: InChI=1S/C21H28N6O2/c1-5-11-26(15-20-22-10-12-25(20)3)21(28)24-16(2)17-13-23-27(14-17)18-6-8-19(29-4)9-7-18/h6-10,12-14,16H,5,11,15H2,1-4H3,(H,24,28)/t16-/m1/s1
• InChIKey: PJUFGMSJAUKWOB-MRXNPFEDSA-N
• XLogP: 3.30
• TPSA: 77.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.50
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-[1-(4-methoxyphenyl)pyrazol-4-yl]ethyl]-1-[(1-methylimidazol-2-yl)methyl]-1-propylurea?

The IUPAC name of 3-[(1R)-1-[1-(4-methoxyphenyl)pyrazol-4-yl]ethyl]-1-[(1-methylimidazol-2-yl)methyl]-1-propylurea (CID 125444689) is 3-[(1R)-1-[1-(4-methoxyphenyl)pyrazol-4-yl]ethyl]-1-[(1-methylimidazol-2-yl)methyl]-1-propylurea.

What is the SMILES notation for 3-[(1R)-1-[1-(4-methoxyphenyl)pyrazol-4-yl]ethyl]-1-[(1-methylimidazol-2-yl)methyl]-1-propylurea?

The canonical SMILES for 3-[(1R)-1-[1-(4-methoxyphenyl)pyrazol-4-yl]ethyl]-1-[(1-methylimidazol-2-yl)methyl]-1-propylurea is CCCN(Cc1nccn1C)C(=O)N[C@H](C)c1cnn(-c2ccc(OC)cc2)c1.

What is the InChIKey of 3-[(1R)-1-[1-(4-methoxyphenyl)pyrazol-4-yl]ethyl]-1-[(1-methylimidazol-2-yl)methyl]-1-propylurea?

The InChIKey is PJUFGMSJAUKWOB-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H28N6O2/c1-5-11-26(15-20-22-10-12-25(20)3)21(28)24-16(2)17-13-23-27(14-17)18-6-8-19(29-4)9-7-18/h6-10,12-14,16H,5,11,15H2,1-4H3,(H,24,28)/t16-/m1/s1.

What are the key properties of 3-[(1R)-1-[1-(4-methoxyphenyl)pyrazol-4-yl]ethyl]-1-[(1-methylimidazol-2-yl)methyl]-1-propylurea?

3-[(1R)-1-[1-(4-methoxyphenyl)pyrazol-4-yl]ethyl]-1-[(1-methylimidazol-2-yl)methyl]-1-propylurea has a molecular weight of 396.50 g/mol, XLogP of 3.30, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1R)-1-[1-(4-methoxyphenyl)pyrazol-4-yl]ethyl]-1-[(1-methylimidazol-2-yl)methyl]-1-propylurea is sourced from PubChem (CID 125444689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).