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

C13H17F2N5OS — CID 71867129

IUPAC1-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-[2-(4-methyl-1,3-thiazol-2-yl)propan-2-yl]urea
SMILESCc1csc(C(C)(C)NC(=O)Nc2cnn(CC(F)F)c2)n1
InChIInChI=1S/C13H17F2N5OS/c1-8-7-22-11(17-8)13(2,3)19-12(21)18-9-4-16-20(5-9)6-10(14)15/h4-5,7,10H,6H2,1-3H3,(H2,18,19,21)
InChIKeyRRPKHQWQKYFVOH-UHFFFAOYSA-N
MW329.38 g/mol
LogP2.97
Rot. Bonds5

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

1-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-[2-(4-methyl-1,3-thiazol-2-yl)propan-2-yl]urea (PubChem CID 71867129) 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-(4-methyl-1,3-thiazol-2-yl)propan-2-yl]urea.

Molecular Properties

Compound Name1-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-[2-(4-methyl-1,3-thiazol-2-yl)propan-2-yl]urea
PubChem CID71867129
Molecular FormulaC13H17F2N5OS
Molecular Weight329.38 g/mol
Exact Mass329.11
IUPAC Name1-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-[2-(4-methyl-1,3-thiazol-2-yl)propan-2-yl]urea
SMILESCc1csc(C(C)(C)NC(=O)Nc2cnn(CC(F)F)c2)n1
InChIInChI=1S/C13H17F2N5OS/c1-8-7-22-11(17-8)13(2,3)19-12(21)18-9-4-16-20(5-9)6-10(14)15/h4-5,7,10H,6H2,1-3H3,(H2,18,19,21)
InChIKeyRRPKHQWQKYFVOH-UHFFFAOYSA-N
XLogP2.97
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 52.97
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-(4-methyl-1,3-thiazol-2-yl)propan-2-yl]urea?
The IUPAC name of 1-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-[2-(4-methyl-1,3-thiazol-2-yl)propan-2-yl]urea (CID 71867129) is 1-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-[2-(4-methyl-1,3-thiazol-2-yl)propan-2-yl]urea.
What is the SMILES notation for 1-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-[2-(4-methyl-1,3-thiazol-2-yl)propan-2-yl]urea?
The canonical SMILES for 1-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-[2-(4-methyl-1,3-thiazol-2-yl)propan-2-yl]urea is Cc1csc(C(C)(C)NC(=O)Nc2cnn(CC(F)F)c2)n1.
What is the InChIKey of 1-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-[2-(4-methyl-1,3-thiazol-2-yl)propan-2-yl]urea?
The InChIKey is RRPKHQWQKYFVOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2N5OS/c1-8-7-22-11(17-8)13(2,3)19-12(21)18-9-4-16-20(5-9)6-10(14)15/h4-5,7,10H,6H2,1-3H3,(H2,18,19,21).
What are the key properties of 1-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-[2-(4-methyl-1,3-thiazol-2-yl)propan-2-yl]urea?
1-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-[2-(4-methyl-1,3-thiazol-2-yl)propan-2-yl]urea has a molecular weight of 329.38 g/mol, XLogP of 2.97, 5 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-(4-methyl-1,3-thiazol-2-yl)propan-2-yl]urea is sourced from PubChem (CID 71867129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).