1-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-3-[2-(3-methylphenoxy)phenyl]urea

C25H25N5O2 — CID 112835970

About 1-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-3-[2-(3-methylphenoxy)phenyl]urea

1-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-3-[2-(3-methylphenoxy)phenyl]urea (PubChem CID 112835970) has the molecular formula C25H25N5O2 and a molecular weight of 427.51 g/mol. Its IUPAC name is 1-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-3-[2-(3-methylphenoxy)phenyl]urea.

Molecular Properties

• Compound Name: 1-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-3-[2-(3-methylphenoxy)phenyl]urea
• PubChem CID: 112835970
• Molecular Formula: C25H25N5O2
• Molecular Weight: 427.51 g/mol
• Exact Mass: 427.20
• IUPAC Name: 1-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-3-[2-(3-methylphenoxy)phenyl]urea
• SMILES: Cc1cccc(Oc2ccccc2NC(=O)NCc2ccc(-n3nc(C)cc3C)nc2)c1
• InChI: InChI=1S/C25H25N5O2/c1-17-7-6-8-21(13-17)32-23-10-5-4-9-22(23)28-25(31)27-16-20-11-12-24(26-15-20)30-19(3)14-18(2)29-30/h4-15H,16H2,1-3H3,(H2,27,28,31)
• InChIKey: GLCXZLGRAHZMCE-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 81.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	427.51
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-3-[2-(3-methylphenoxy)phenyl]urea?

The IUPAC name of 1-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-3-[2-(3-methylphenoxy)phenyl]urea (CID 112835970) is 1-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-3-[2-(3-methylphenoxy)phenyl]urea.

What is the SMILES notation for 1-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-3-[2-(3-methylphenoxy)phenyl]urea?

The canonical SMILES for 1-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-3-[2-(3-methylphenoxy)phenyl]urea is Cc1cccc(Oc2ccccc2NC(=O)NCc2ccc(-n3nc(C)cc3C)nc2)c1.

What is the InChIKey of 1-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-3-[2-(3-methylphenoxy)phenyl]urea?

The InChIKey is GLCXZLGRAHZMCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O2/c1-17-7-6-8-21(13-17)32-23-10-5-4-9-22(23)28-25(31)27-16-20-11-12-24(26-15-20)30-19(3)14-18(2)29-30/h4-15H,16H2,1-3H3,(H2,27,28,31).

What are the key properties of 1-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-3-[2-(3-methylphenoxy)phenyl]urea?

1-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-3-[2-(3-methylphenoxy)phenyl]urea has a molecular weight of 427.51 g/mol, XLogP of 5.31, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-3-[2-(3-methylphenoxy)phenyl]urea is sourced from PubChem (CID 112835970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).