1-(1,3-dimethylpyrazol-4-yl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]urea

C11H12F3N5OS — CID 126784097

IUPAC1-(1,3-dimethylpyrazol-4-yl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]urea
SMILESCc1nn(C)cc1NC(=O)NCc1nc(C(F)(F)F)cs1
InChIInChI=1S/C11H12F3N5OS/c1-6-7(4-19(2)18-6)16-10(20)15-3-9-17-8(5-21-9)11(12,13)14/h4-5H,3H2,1-2H3,(H2,15,16,20)
InChIKeyMHTRPALWKIFKOL-UHFFFAOYSA-N
MW319.31 g/mol
LogP2.53
Rot. Bonds3

About 1-(1,3-dimethylpyrazol-4-yl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]urea

1-(1,3-dimethylpyrazol-4-yl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]urea (PubChem CID 126784097) has the molecular formula C11H12F3N5OS and a molecular weight of 319.31 g/mol. Its IUPAC name is 1-(1,3-dimethylpyrazol-4-yl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]urea.

Molecular Properties

Compound Name1-(1,3-dimethylpyrazol-4-yl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]urea
PubChem CID126784097
Molecular FormulaC11H12F3N5OS
Molecular Weight319.31 g/mol
Exact Mass319.07
IUPAC Name1-(1,3-dimethylpyrazol-4-yl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]urea
SMILESCc1nn(C)cc1NC(=O)NCc1nc(C(F)(F)F)cs1
InChIInChI=1S/C11H12F3N5OS/c1-6-7(4-19(2)18-6)16-10(20)15-3-9-17-8(5-21-9)11(12,13)14/h4-5H,3H2,1-2H3,(H2,15,16,20)
InChIKeyMHTRPALWKIFKOL-UHFFFAOYSA-N
XLogP2.53
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.31
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dimethylpyrazol-4-yl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]urea?
The IUPAC name of 1-(1,3-dimethylpyrazol-4-yl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]urea (CID 126784097) is 1-(1,3-dimethylpyrazol-4-yl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]urea.
What is the SMILES notation for 1-(1,3-dimethylpyrazol-4-yl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]urea?
The canonical SMILES for 1-(1,3-dimethylpyrazol-4-yl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]urea is Cc1nn(C)cc1NC(=O)NCc1nc(C(F)(F)F)cs1.
What is the InChIKey of 1-(1,3-dimethylpyrazol-4-yl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]urea?
The InChIKey is MHTRPALWKIFKOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N5OS/c1-6-7(4-19(2)18-6)16-10(20)15-3-9-17-8(5-21-9)11(12,13)14/h4-5H,3H2,1-2H3,(H2,15,16,20).
What are the key properties of 1-(1,3-dimethylpyrazol-4-yl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]urea?
1-(1,3-dimethylpyrazol-4-yl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]urea has a molecular weight of 319.31 g/mol, XLogP of 2.53, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dimethylpyrazol-4-yl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]urea is sourced from PubChem (CID 126784097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).