1-[2-(5-methyl-1,3-thiazol-2-yl)propan-2-yl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea

C13H16F3N5OS — CID 71860761

IUPAC1-[2-(5-methyl-1,3-thiazol-2-yl)propan-2-yl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea
SMILESCc1cnc(C(C)(C)NC(=O)Nc2cnn(CC(F)(F)F)c2)s1
InChIInChI=1S/C13H16F3N5OS/c1-8-4-17-10(23-8)12(2,3)20-11(22)19-9-5-18-21(6-9)7-13(14,15)16/h4-6H,7H2,1-3H3,(H2,19,20,22)
InChIKeyXYLSDUAMXCVTFZ-UHFFFAOYSA-N
MW347.37 g/mol
LogP3.27
Rot. Bonds4

About 1-[2-(5-methyl-1,3-thiazol-2-yl)propan-2-yl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea

1-[2-(5-methyl-1,3-thiazol-2-yl)propan-2-yl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea (PubChem CID 71860761) has the molecular formula C13H16F3N5OS and a molecular weight of 347.37 g/mol. Its IUPAC name is 1-[2-(5-methyl-1,3-thiazol-2-yl)propan-2-yl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea.

Molecular Properties

Compound Name1-[2-(5-methyl-1,3-thiazol-2-yl)propan-2-yl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea
PubChem CID71860761
Molecular FormulaC13H16F3N5OS
Molecular Weight347.37 g/mol
Exact Mass347.10
IUPAC Name1-[2-(5-methyl-1,3-thiazol-2-yl)propan-2-yl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea
SMILESCc1cnc(C(C)(C)NC(=O)Nc2cnn(CC(F)(F)F)c2)s1
InChIInChI=1S/C13H16F3N5OS/c1-8-4-17-10(23-8)12(2,3)20-11(22)19-9-5-18-21(6-9)7-13(14,15)16/h4-6H,7H2,1-3H3,(H2,19,20,22)
InChIKeyXYLSDUAMXCVTFZ-UHFFFAOYSA-N
XLogP3.27
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-(2-Methylpropyl)pyrazol-4-yl]-3-[2-(1,3-thiazol-2-yl)propan-2-yl]urea
CID 71870217
1-[1-[2-(Dimethylamino)ethyl]pyrazol-4-yl]-3-[2-(1,3-thiazol-2-yl)propan-2-yl]urea
CID 71981513
1-[1-(2-Methylpropyl)pyrazol-4-yl]-3-[(2-methyl-1,3-thiazol-5-yl)methyl]urea
CID 71870216
N-(1-methyl-1H-pyrazol-4-yl)-N'-[2-(1,3-thiazol-2-yl)ethyl]urea
CID 118791109
1-Methyl-1-(1,3-thiazol-4-ylmethyl)-3-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]urea
CID 132297104
1-(2-Ethyl-4-methyl-1,3-thiazol-5-yl)-3-[1-(2-fluoroethyl)pyrazol-4-yl]urea
CID 136555035
3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-1-[1-(2,2,2-trifluoroethyl)-1H-pyrazol-4-yl]urea
CID 72117634
1-[[2-(Methylamino)-1,3-thiazol-4-yl]methyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea
CID 71857842
1-[1-(2,2-Difluoroethyl)pyrazol-4-yl]-3-[2-(4-methyl-1,3-thiazol-2-yl)propan-2-yl]urea
CID 71867129
1-[1-(2,2-Difluoroethyl)pyrazol-4-yl]-3-[2-(1,3-thiazol-2-yl)butan-2-yl]urea
CID 71867131
1-[1-(2,2-Difluoroethyl)pyrazol-4-yl]-3-[1-(2-ethyl-1,3-thiazol-4-yl)ethyl]urea
CID 71984834
1-(1-Methylpyrazol-4-yl)-3-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propyl]urea
CID 71985585

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-methyl-1,3-thiazol-2-yl)propan-2-yl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea?
The IUPAC name of 1-[2-(5-methyl-1,3-thiazol-2-yl)propan-2-yl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea (CID 71860761) is 1-[2-(5-methyl-1,3-thiazol-2-yl)propan-2-yl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea.
What is the SMILES notation for 1-[2-(5-methyl-1,3-thiazol-2-yl)propan-2-yl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea?
The canonical SMILES for 1-[2-(5-methyl-1,3-thiazol-2-yl)propan-2-yl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea is Cc1cnc(C(C)(C)NC(=O)Nc2cnn(CC(F)(F)F)c2)s1.
What is the InChIKey of 1-[2-(5-methyl-1,3-thiazol-2-yl)propan-2-yl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea?
The InChIKey is XYLSDUAMXCVTFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N5OS/c1-8-4-17-10(23-8)12(2,3)20-11(22)19-9-5-18-21(6-9)7-13(14,15)16/h4-6H,7H2,1-3H3,(H2,19,20,22).
What are the key properties of 1-[2-(5-methyl-1,3-thiazol-2-yl)propan-2-yl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea?
1-[2-(5-methyl-1,3-thiazol-2-yl)propan-2-yl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea has a molecular weight of 347.37 g/mol, XLogP of 3.27, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-methyl-1,3-thiazol-2-yl)propan-2-yl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea is sourced from PubChem (CID 71860761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).