1-[3-(3-bromopyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea

C20H12BrF4N5O — CID 69132148

About 1-[3-(3-bromopyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea

1-[3-(3-bromopyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea (PubChem CID 69132148) has the molecular formula C20H12BrF4N5O and a molecular weight of 494.25 g/mol. Its IUPAC name is 1-[3-(3-bromopyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[3-(3-bromopyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea
• PubChem CID: 69132148
• Molecular Formula: C20H12BrF4N5O
• Molecular Weight: 494.25 g/mol
• Exact Mass: 493.02
• IUPAC Name: 1-[3-(3-bromopyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea
• SMILES: O=C(Nc1cccc(-c2ccnc3c(Br)cnn23)c1)Nc1ccc(F)c(C(F)(F)F)c1
• InChI: InChI=1S/C20H12BrF4N5O/c21-15-10-27-30-17(6-7-26-18(15)30)11-2-1-3-12(8-11)28-19(31)29-13-4-5-16(22)14(9-13)20(23,24)25/h1-10H,(H2,28,29,31)
• InChIKey: CLSWDIIXABACRD-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 71.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.25
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-bromopyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[3-(3-bromopyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea (CID 69132148) is 1-[3-(3-bromopyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for 1-[3-(3-bromopyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-[3-(3-bromopyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea is O=C(Nc1cccc(-c2ccnc3c(Br)cnn23)c1)Nc1ccc(F)c(C(F)(F)F)c1.

What is the InChIKey of 1-[3-(3-bromopyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea?

The InChIKey is CLSWDIIXABACRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12BrF4N5O/c21-15-10-27-30-17(6-7-26-18(15)30)11-2-1-3-12(8-11)28-19(31)29-13-4-5-16(22)14(9-13)20(23,24)25/h1-10H,(H2,28,29,31).

What are the key properties of 1-[3-(3-bromopyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea?

1-[3-(3-bromopyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea has a molecular weight of 494.25 g/mol, XLogP of 5.96, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(3-bromopyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 69132148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).