1-[3-(2-ethylpyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea

C22H18F3N5OS — CID 69343328

IUPAC1-[3-(2-ethylpyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea
SMILESCCc1cc2nccc(-c3cccc(NC(=O)Nc4ccc(SC(F)(F)F)cc4)c3)n2n1
InChIInChI=1S/C22H18F3N5OS/c1-2-15-13-20-26-11-10-19(30(20)29-15)14-4-3-5-17(12-14)28-21(31)27-16-6-8-18(9-7-16)32-22(23,24)25/h3-13H,2H2,1H3,(H2,27,28,31)
InChIKeyBXALGBHRDNIWQP-UHFFFAOYSA-N
MW457.48 g/mol
LogP6.21
Rot. Bonds5

About 1-[3-(2-ethylpyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea

1-[3-(2-ethylpyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea (PubChem CID 69343328) has the molecular formula C22H18F3N5OS and a molecular weight of 457.48 g/mol. Its IUPAC name is 1-[3-(2-ethylpyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea.

Molecular Properties

Compound Name1-[3-(2-ethylpyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea
PubChem CID69343328
Molecular FormulaC22H18F3N5OS
Molecular Weight457.48 g/mol
Exact Mass457.12
IUPAC Name1-[3-(2-ethylpyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea
SMILESCCc1cc2nccc(-c3cccc(NC(=O)Nc4ccc(SC(F)(F)F)cc4)c3)n2n1
InChIInChI=1S/C22H18F3N5OS/c1-2-15-13-20-26-11-10-19(30(20)29-15)14-4-3-5-17(12-14)28-21(31)27-16-6-8-18(9-7-16)32-22(23,24)25/h3-13H,2H2,1H3,(H2,27,28,31)
InChIKeyBXALGBHRDNIWQP-UHFFFAOYSA-N
XLogP6.21
TPSA71.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.48
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-ethylpyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea?
The IUPAC name of 1-[3-(2-ethylpyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea (CID 69343328) is 1-[3-(2-ethylpyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea.
What is the SMILES notation for 1-[3-(2-ethylpyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea?
The canonical SMILES for 1-[3-(2-ethylpyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea is CCc1cc2nccc(-c3cccc(NC(=O)Nc4ccc(SC(F)(F)F)cc4)c3)n2n1.
What is the InChIKey of 1-[3-(2-ethylpyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea?
The InChIKey is BXALGBHRDNIWQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N5OS/c1-2-15-13-20-26-11-10-19(30(20)29-15)14-4-3-5-17(12-14)28-21(31)27-16-6-8-18(9-7-16)32-22(23,24)25/h3-13H,2H2,1H3,(H2,27,28,31).
What are the key properties of 1-[3-(2-ethylpyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea?
1-[3-(2-ethylpyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea has a molecular weight of 457.48 g/mol, XLogP of 6.21, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-ethylpyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea is sourced from PubChem (CID 69343328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).