3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1-methyl-1-[(1S)-1-(3-phenyl-1H-pyrazol-5-yl)ethyl]urea

C21H28N6O — CID 126429865

About 3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1-methyl-1-[(1S)-1-(3-phenyl-1H-pyrazol-5-yl)ethyl]urea

3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1-methyl-1-[(1S)-1-(3-phenyl-1H-pyrazol-5-yl)ethyl]urea (PubChem CID 126429865) has the molecular formula C21H28N6O and a molecular weight of 380.50 g/mol. Its IUPAC name is 3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1-methyl-1-[(1S)-1-(3-phenyl-1H-pyrazol-5-yl)ethyl]urea.

Molecular Properties

• Compound Name: 3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1-methyl-1-[(1S)-1-(3-phenyl-1H-pyrazol-5-yl)ethyl]urea
• PubChem CID: 126429865
• Molecular Formula: C21H28N6O
• Molecular Weight: 380.50 g/mol
• Exact Mass: 380.23
• IUPAC Name: 3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1-methyl-1-[(1S)-1-(3-phenyl-1H-pyrazol-5-yl)ethyl]urea
• SMILES: CCn1nc(C)c(CNC(=O)N(C)[C@@H](C)c2cc(-c3ccccc3)n[nH]2)c1C
• InChI: InChI=1S/C21H28N6O/c1-6-27-15(3)18(14(2)25-27)13-22-21(28)26(5)16(4)19-12-20(24-23-19)17-10-8-7-9-11-17/h7-12,16H,6,13H2,1-5H3,(H,22,28)(H,23,24)/t16-/m0/s1
• InChIKey: NDFFKQIYXMDCFM-INIZCTEOSA-N
• XLogP: 3.81
• TPSA: 78.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	380.50
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1-methyl-1-[(1S)-1-(3-phenyl-1H-pyrazol-5-yl)ethyl]urea?

The IUPAC name of 3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1-methyl-1-[(1S)-1-(3-phenyl-1H-pyrazol-5-yl)ethyl]urea (CID 126429865) is 3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1-methyl-1-[(1S)-1-(3-phenyl-1H-pyrazol-5-yl)ethyl]urea.

What is the SMILES notation for 3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1-methyl-1-[(1S)-1-(3-phenyl-1H-pyrazol-5-yl)ethyl]urea?

The canonical SMILES for 3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1-methyl-1-[(1S)-1-(3-phenyl-1H-pyrazol-5-yl)ethyl]urea is CCn1nc(C)c(CNC(=O)N(C)[C@@H](C)c2cc(-c3ccccc3)n[nH]2)c1C.

What is the InChIKey of 3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1-methyl-1-[(1S)-1-(3-phenyl-1H-pyrazol-5-yl)ethyl]urea?

The InChIKey is NDFFKQIYXMDCFM-INIZCTEOSA-N. The full InChI is InChI=1S/C21H28N6O/c1-6-27-15(3)18(14(2)25-27)13-22-21(28)26(5)16(4)19-12-20(24-23-19)17-10-8-7-9-11-17/h7-12,16H,6,13H2,1-5H3,(H,22,28)(H,23,24)/t16-/m0/s1.

What are the key properties of 3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1-methyl-1-[(1S)-1-(3-phenyl-1H-pyrazol-5-yl)ethyl]urea?

3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1-methyl-1-[(1S)-1-(3-phenyl-1H-pyrazol-5-yl)ethyl]urea has a molecular weight of 380.50 g/mol, XLogP of 3.81, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1-methyl-1-[(1S)-1-(3-phenyl-1H-pyrazol-5-yl)ethyl]urea is sourced from PubChem (CID 126429865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).