1-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-[2-(1,3-thiazol-2-yl)butan-2-yl]urea

C13H17F2N5OS — CID 71867131

IUPAC1-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-[2-(1,3-thiazol-2-yl)butan-2-yl]urea
SMILESCCC(C)(NC(=O)Nc1cnn(CC(F)F)c1)c1nccs1
InChIInChI=1S/C13H17F2N5OS/c1-3-13(2,11-16-4-5-22-11)19-12(21)18-9-6-17-20(7-9)8-10(14)15/h4-7,10H,3,8H2,1-2H3,(H2,18,19,21)
InChIKeyYQGDBGXWQCGYNN-UHFFFAOYSA-N
MW329.38 g/mol
LogP3.05
Rot. Bonds6

About 1-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-[2-(1,3-thiazol-2-yl)butan-2-yl]urea

1-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-[2-(1,3-thiazol-2-yl)butan-2-yl]urea (PubChem CID 71867131) has the molecular formula C13H17F2N5OS and a molecular weight of 329.38 g/mol. Its IUPAC name is 1-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-[2-(1,3-thiazol-2-yl)butan-2-yl]urea.

Molecular Properties

Compound Name1-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-[2-(1,3-thiazol-2-yl)butan-2-yl]urea
PubChem CID71867131
Molecular FormulaC13H17F2N5OS
Molecular Weight329.38 g/mol
Exact Mass329.11
IUPAC Name1-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-[2-(1,3-thiazol-2-yl)butan-2-yl]urea
SMILESCCC(C)(NC(=O)Nc1cnn(CC(F)F)c1)c1nccs1
InChIInChI=1S/C13H17F2N5OS/c1-3-13(2,11-16-4-5-22-11)19-12(21)18-9-6-17-20(7-9)8-10(14)15/h4-7,10H,3,8H2,1-2H3,(H2,18,19,21)
InChIKeyYQGDBGXWQCGYNN-UHFFFAOYSA-N
XLogP3.05
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-[2-(1,3-thiazol-2-yl)butan-2-yl]urea?
The IUPAC name of 1-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-[2-(1,3-thiazol-2-yl)butan-2-yl]urea (CID 71867131) is 1-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-[2-(1,3-thiazol-2-yl)butan-2-yl]urea.
What is the SMILES notation for 1-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-[2-(1,3-thiazol-2-yl)butan-2-yl]urea?
The canonical SMILES for 1-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-[2-(1,3-thiazol-2-yl)butan-2-yl]urea is CCC(C)(NC(=O)Nc1cnn(CC(F)F)c1)c1nccs1.
What is the InChIKey of 1-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-[2-(1,3-thiazol-2-yl)butan-2-yl]urea?
The InChIKey is YQGDBGXWQCGYNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2N5OS/c1-3-13(2,11-16-4-5-22-11)19-12(21)18-9-6-17-20(7-9)8-10(14)15/h4-7,10H,3,8H2,1-2H3,(H2,18,19,21).
What are the key properties of 1-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-[2-(1,3-thiazol-2-yl)butan-2-yl]urea?
1-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-[2-(1,3-thiazol-2-yl)butan-2-yl]urea has a molecular weight of 329.38 g/mol, XLogP of 3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-[2-(1,3-thiazol-2-yl)butan-2-yl]urea is sourced from PubChem (CID 71867131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).