1-[(1S)-2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]-3-[5-methyl-2-[(3-methylphenyl)methyl]pyrazol-3-yl]urea

C20H26N6O2 — CID 97434451

About 1-[(1S)-2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]-3-[5-methyl-2-[(3-methylphenyl)methyl]pyrazol-3-yl]urea

1-[(1S)-2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]-3-[5-methyl-2-[(3-methylphenyl)methyl]pyrazol-3-yl]urea (PubChem CID 97434451) has the molecular formula C20H26N6O2 and a molecular weight of 382.47 g/mol. Its IUPAC name is 1-[(1S)-2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]-3-[5-methyl-2-[(3-methylphenyl)methyl]pyrazol-3-yl]urea.

Molecular Properties

• Compound Name: 1-[(1S)-2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]-3-[5-methyl-2-[(3-methylphenyl)methyl]pyrazol-3-yl]urea
• PubChem CID: 97434451
• Molecular Formula: C20H26N6O2
• Molecular Weight: 382.47 g/mol
• Exact Mass: 382.21
• IUPAC Name: 1-[(1S)-2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]-3-[5-methyl-2-[(3-methylphenyl)methyl]pyrazol-3-yl]urea
• SMILES: COC[C@@H](NC(=O)Nc1cc(C)nn1Cc1cccc(C)c1)c1ccnn1C
• InChI: InChI=1S/C20H26N6O2/c1-14-6-5-7-16(10-14)12-26-19(11-15(2)24-26)23-20(27)22-17(13-28-4)18-8-9-21-25(18)3/h5-11,17H,12-13H2,1-4H3,(H2,22,23,27)/t17-/m1/s1
• InChIKey: KNJCVMATVOEKFJ-QGZVFWFLSA-N
• XLogP: 2.79
• TPSA: 86.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	382.47
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]-3-[5-methyl-2-[(3-methylphenyl)methyl]pyrazol-3-yl]urea?

The IUPAC name of 1-[(1S)-2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]-3-[5-methyl-2-[(3-methylphenyl)methyl]pyrazol-3-yl]urea (CID 97434451) is 1-[(1S)-2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]-3-[5-methyl-2-[(3-methylphenyl)methyl]pyrazol-3-yl]urea.

What is the SMILES notation for 1-[(1S)-2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]-3-[5-methyl-2-[(3-methylphenyl)methyl]pyrazol-3-yl]urea?

The canonical SMILES for 1-[(1S)-2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]-3-[5-methyl-2-[(3-methylphenyl)methyl]pyrazol-3-yl]urea is COC[C@@H](NC(=O)Nc1cc(C)nn1Cc1cccc(C)c1)c1ccnn1C.

What is the InChIKey of 1-[(1S)-2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]-3-[5-methyl-2-[(3-methylphenyl)methyl]pyrazol-3-yl]urea?

The InChIKey is KNJCVMATVOEKFJ-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H26N6O2/c1-14-6-5-7-16(10-14)12-26-19(11-15(2)24-26)23-20(27)22-17(13-28-4)18-8-9-21-25(18)3/h5-11,17H,12-13H2,1-4H3,(H2,22,23,27)/t17-/m1/s1.

What are the key properties of 1-[(1S)-2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]-3-[5-methyl-2-[(3-methylphenyl)methyl]pyrazol-3-yl]urea?

1-[(1S)-2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]-3-[5-methyl-2-[(3-methylphenyl)methyl]pyrazol-3-yl]urea has a molecular weight of 382.47 g/mol, XLogP of 2.79, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S)-2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]-3-[5-methyl-2-[(3-methylphenyl)methyl]pyrazol-3-yl]urea is sourced from PubChem (CID 97434451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).