3-[(1S)-3,3-dimethyl-1-pyridin-3-ylbutyl]-1-methyl-1-[(1-propan-2-ylpyrazol-4-yl)methyl]urea

C20H31N5O — CID 125438272

About 3-[(1S)-3,3-dimethyl-1-pyridin-3-ylbutyl]-1-methyl-1-[(1-propan-2-ylpyrazol-4-yl)methyl]urea

3-[(1S)-3,3-dimethyl-1-pyridin-3-ylbutyl]-1-methyl-1-[(1-propan-2-ylpyrazol-4-yl)methyl]urea (PubChem CID 125438272) has the molecular formula C20H31N5O and a molecular weight of 357.50 g/mol. Its IUPAC name is 3-[(1S)-3,3-dimethyl-1-pyridin-3-ylbutyl]-1-methyl-1-[(1-propan-2-ylpyrazol-4-yl)methyl]urea.

Molecular Properties

• Compound Name: 3-[(1S)-3,3-dimethyl-1-pyridin-3-ylbutyl]-1-methyl-1-[(1-propan-2-ylpyrazol-4-yl)methyl]urea
• PubChem CID: 125438272
• Molecular Formula: C20H31N5O
• Molecular Weight: 357.50 g/mol
• Exact Mass: 357.25
• IUPAC Name: 3-[(1S)-3,3-dimethyl-1-pyridin-3-ylbutyl]-1-methyl-1-[(1-propan-2-ylpyrazol-4-yl)methyl]urea
• SMILES: CC(C)n1cc(CN(C)C(=O)N[C@@H](CC(C)(C)C)c2cccnc2)cn1
• InChI: InChI=1S/C20H31N5O/c1-15(2)25-14-16(11-22-25)13-24(6)19(26)23-18(10-20(3,4)5)17-8-7-9-21-12-17/h7-9,11-12,14-15,18H,10,13H2,1-6H3,(H,23,26)/t18-/m0/s1
• InChIKey: SHSBXTQCENIRCK-SFHVURJKSA-N
• XLogP: 4.18
• TPSA: 63.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	357.50
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-3,3-dimethyl-1-pyridin-3-ylbutyl]-1-methyl-1-[(1-propan-2-ylpyrazol-4-yl)methyl]urea?

The IUPAC name of 3-[(1S)-3,3-dimethyl-1-pyridin-3-ylbutyl]-1-methyl-1-[(1-propan-2-ylpyrazol-4-yl)methyl]urea (CID 125438272) is 3-[(1S)-3,3-dimethyl-1-pyridin-3-ylbutyl]-1-methyl-1-[(1-propan-2-ylpyrazol-4-yl)methyl]urea.

What is the SMILES notation for 3-[(1S)-3,3-dimethyl-1-pyridin-3-ylbutyl]-1-methyl-1-[(1-propan-2-ylpyrazol-4-yl)methyl]urea?

The canonical SMILES for 3-[(1S)-3,3-dimethyl-1-pyridin-3-ylbutyl]-1-methyl-1-[(1-propan-2-ylpyrazol-4-yl)methyl]urea is CC(C)n1cc(CN(C)C(=O)N[C@@H](CC(C)(C)C)c2cccnc2)cn1.

What is the InChIKey of 3-[(1S)-3,3-dimethyl-1-pyridin-3-ylbutyl]-1-methyl-1-[(1-propan-2-ylpyrazol-4-yl)methyl]urea?

The InChIKey is SHSBXTQCENIRCK-SFHVURJKSA-N. The full InChI is InChI=1S/C20H31N5O/c1-15(2)25-14-16(11-22-25)13-24(6)19(26)23-18(10-20(3,4)5)17-8-7-9-21-12-17/h7-9,11-12,14-15,18H,10,13H2,1-6H3,(H,23,26)/t18-/m0/s1.

What are the key properties of 3-[(1S)-3,3-dimethyl-1-pyridin-3-ylbutyl]-1-methyl-1-[(1-propan-2-ylpyrazol-4-yl)methyl]urea?

3-[(1S)-3,3-dimethyl-1-pyridin-3-ylbutyl]-1-methyl-1-[(1-propan-2-ylpyrazol-4-yl)methyl]urea has a molecular weight of 357.50 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1S)-3,3-dimethyl-1-pyridin-3-ylbutyl]-1-methyl-1-[(1-propan-2-ylpyrazol-4-yl)methyl]urea is sourced from PubChem (CID 125438272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).