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

C13H17F2N5OS — CID 71984834

IUPAC1-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-[1-(2-ethyl-1,3-thiazol-4-yl)ethyl]urea
SMILESCCc1nc(C(C)NC(=O)Nc2cnn(CC(F)F)c2)cs1
InChIInChI=1S/C13H17F2N5OS/c1-3-12-19-10(7-22-12)8(2)17-13(21)18-9-4-16-20(5-9)6-11(14)15/h4-5,7-8,11H,3,6H2,1-2H3,(H2,17,18,21)
InChIKeyBONOGUYSZMJQCY-UHFFFAOYSA-N
MW329.38 g/mol
LogP3.05
Rot. Bonds6

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

1-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-[1-(2-ethyl-1,3-thiazol-4-yl)ethyl]urea (PubChem CID 71984834) 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-[1-(2-ethyl-1,3-thiazol-4-yl)ethyl]urea.

Molecular Properties

Compound Name1-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-[1-(2-ethyl-1,3-thiazol-4-yl)ethyl]urea
PubChem CID71984834
Molecular FormulaC13H17F2N5OS
Molecular Weight329.38 g/mol
Exact Mass329.11
IUPAC Name1-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-[1-(2-ethyl-1,3-thiazol-4-yl)ethyl]urea
SMILESCCc1nc(C(C)NC(=O)Nc2cnn(CC(F)F)c2)cs1
InChIInChI=1S/C13H17F2N5OS/c1-3-12-19-10(7-22-12)8(2)17-13(21)18-9-4-16-20(5-9)6-11(14)15/h4-5,7-8,11H,3,6H2,1-2H3,(H2,17,18,21)
InChIKeyBONOGUYSZMJQCY-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-[1-(2-ethyl-1,3-thiazol-4-yl)ethyl]urea?
The IUPAC name of 1-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-[1-(2-ethyl-1,3-thiazol-4-yl)ethyl]urea (CID 71984834) is 1-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-[1-(2-ethyl-1,3-thiazol-4-yl)ethyl]urea.
What is the SMILES notation for 1-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-[1-(2-ethyl-1,3-thiazol-4-yl)ethyl]urea?
The canonical SMILES for 1-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-[1-(2-ethyl-1,3-thiazol-4-yl)ethyl]urea is CCc1nc(C(C)NC(=O)Nc2cnn(CC(F)F)c2)cs1.
What is the InChIKey of 1-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-[1-(2-ethyl-1,3-thiazol-4-yl)ethyl]urea?
The InChIKey is BONOGUYSZMJQCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2N5OS/c1-3-12-19-10(7-22-12)8(2)17-13(21)18-9-4-16-20(5-9)6-11(14)15/h4-5,7-8,11H,3,6H2,1-2H3,(H2,17,18,21).
What are the key properties of 1-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-[1-(2-ethyl-1,3-thiazol-4-yl)ethyl]urea?
1-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-[1-(2-ethyl-1,3-thiazol-4-yl)ethyl]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-[1-(2-ethyl-1,3-thiazol-4-yl)ethyl]urea is sourced from PubChem (CID 71984834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).