1-[(1R)-1-(3-fluoro-4-methylphenyl)ethyl]-3-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]urea

C17H23FN4O2 — CID 97308356

About 1-[(1R)-1-(3-fluoro-4-methylphenyl)ethyl]-3-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]urea

1-[(1R)-1-(3-fluoro-4-methylphenyl)ethyl]-3-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]urea (PubChem CID 97308356) has the molecular formula C17H23FN4O2 and a molecular weight of 334.40 g/mol. Its IUPAC name is 1-[(1R)-1-(3-fluoro-4-methylphenyl)ethyl]-3-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]urea.

Molecular Properties

• Compound Name: 1-[(1R)-1-(3-fluoro-4-methylphenyl)ethyl]-3-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]urea
• PubChem CID: 97308356
• Molecular Formula: C17H23FN4O2
• Molecular Weight: 334.40 g/mol
• Exact Mass: 334.18
• IUPAC Name: 1-[(1R)-1-(3-fluoro-4-methylphenyl)ethyl]-3-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]urea
• SMILES: COc1c(CNC(=O)N[C@H](C)c2ccc(C)c(F)c2)c(C)nn1C
• InChI: InChI=1S/C17H23FN4O2/c1-10-6-7-13(8-15(10)18)11(2)20-17(23)19-9-14-12(3)21-22(4)16(14)24-5/h6-8,11H,9H2,1-5H3,(H2,19,20,23)/t11-/m1/s1
• InChIKey: HUVWFRYSNRPWPE-LLVKDONJSA-N
• XLogP: 2.75
• TPSA: 68.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	334.40
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(3-fluoro-4-methylphenyl)ethyl]-3-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]urea?

The IUPAC name of 1-[(1R)-1-(3-fluoro-4-methylphenyl)ethyl]-3-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]urea (CID 97308356) is 1-[(1R)-1-(3-fluoro-4-methylphenyl)ethyl]-3-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]urea.

What is the SMILES notation for 1-[(1R)-1-(3-fluoro-4-methylphenyl)ethyl]-3-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]urea?

The canonical SMILES for 1-[(1R)-1-(3-fluoro-4-methylphenyl)ethyl]-3-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]urea is COc1c(CNC(=O)N[C@H](C)c2ccc(C)c(F)c2)c(C)nn1C.

What is the InChIKey of 1-[(1R)-1-(3-fluoro-4-methylphenyl)ethyl]-3-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]urea?

The InChIKey is HUVWFRYSNRPWPE-LLVKDONJSA-N. The full InChI is InChI=1S/C17H23FN4O2/c1-10-6-7-13(8-15(10)18)11(2)20-17(23)19-9-14-12(3)21-22(4)16(14)24-5/h6-8,11H,9H2,1-5H3,(H2,19,20,23)/t11-/m1/s1.

What are the key properties of 1-[(1R)-1-(3-fluoro-4-methylphenyl)ethyl]-3-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]urea?

1-[(1R)-1-(3-fluoro-4-methylphenyl)ethyl]-3-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]urea has a molecular weight of 334.40 g/mol, XLogP of 2.75, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R)-1-(3-fluoro-4-methylphenyl)ethyl]-3-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]urea is sourced from PubChem (CID 97308356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).