1-methyl-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-1-[3-(trifluoromethyl)phenyl]urea

C22H18F3N5O — CID 24989411

About 1-methyl-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-1-[3-(trifluoromethyl)phenyl]urea

1-methyl-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-1-[3-(trifluoromethyl)phenyl]urea (PubChem CID 24989411) has the molecular formula C22H18F3N5O and a molecular weight of 425.41 g/mol. Its IUPAC name is 1-methyl-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-1-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-methyl-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-1-[3-(trifluoromethyl)phenyl]urea
• PubChem CID: 24989411
• Molecular Formula: C22H18F3N5O
• Molecular Weight: 425.41 g/mol
• Exact Mass: 425.15
• IUPAC Name: 1-methyl-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-1-[3-(trifluoromethyl)phenyl]urea
• SMILES: CN(C(=O)Nc1ccc(-c2cncc3c2cnn3C)cc1)c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C22H18F3N5O/c1-29(17-5-3-4-15(10-17)22(23,24)25)21(31)28-16-8-6-14(7-9-16)18-11-26-13-20-19(18)12-27-30(20)2/h3-13H,1-2H3,(H,28,31)
• InChIKey: OSEGLOVUXOGHPD-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 63.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	425.41
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-1-[3-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-methyl-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-1-[3-(trifluoromethyl)phenyl]urea (CID 24989411) is 1-methyl-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-1-[3-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for 1-methyl-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-1-[3-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-methyl-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-1-[3-(trifluoromethyl)phenyl]urea is CN(C(=O)Nc1ccc(-c2cncc3c2cnn3C)cc1)c1cccc(C(F)(F)F)c1.

What is the InChIKey of 1-methyl-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-1-[3-(trifluoromethyl)phenyl]urea?

The InChIKey is OSEGLOVUXOGHPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N5O/c1-29(17-5-3-4-15(10-17)22(23,24)25)21(31)28-16-8-6-14(7-9-16)18-11-26-13-20-19(18)12-27-30(20)2/h3-13H,1-2H3,(H,28,31).

What are the key properties of 1-methyl-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-1-[3-(trifluoromethyl)phenyl]urea?

1-methyl-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-1-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 425.41 g/mol, XLogP of 5.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-1-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 24989411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).