1-(1-methylpyrazol-4-yl)-3-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propyl]urea

C12H14F3N5OS — CID 71985585

IUPAC1-(1-methylpyrazol-4-yl)-3-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propyl]urea
SMILESCCC(NC(=O)Nc1cnn(C)c1)c1nc(C(F)(F)F)cs1
InChIInChI=1S/C12H14F3N5OS/c1-3-8(10-19-9(6-22-10)12(13,14)15)18-11(21)17-7-4-16-20(2)5-7/h4-6,8H,3H2,1-2H3,(H2,17,18,21)
InChIKeyWGCACPNLTBMVRS-UHFFFAOYSA-N
MW333.34 g/mol
LogP3.17
Rot. Bonds4

About 1-(1-methylpyrazol-4-yl)-3-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propyl]urea

1-(1-methylpyrazol-4-yl)-3-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propyl]urea (PubChem CID 71985585) has the molecular formula C12H14F3N5OS and a molecular weight of 333.34 g/mol. Its IUPAC name is 1-(1-methylpyrazol-4-yl)-3-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propyl]urea.

Molecular Properties

Compound Name1-(1-methylpyrazol-4-yl)-3-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propyl]urea
PubChem CID71985585
Molecular FormulaC12H14F3N5OS
Molecular Weight333.34 g/mol
Exact Mass333.09
IUPAC Name1-(1-methylpyrazol-4-yl)-3-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propyl]urea
SMILESCCC(NC(=O)Nc1cnn(C)c1)c1nc(C(F)(F)F)cs1
InChIInChI=1S/C12H14F3N5OS/c1-3-8(10-19-9(6-22-10)12(13,14)15)18-11(21)17-7-4-16-20(2)5-7/h4-6,8H,3H2,1-2H3,(H2,17,18,21)
InChIKeyWGCACPNLTBMVRS-UHFFFAOYSA-N
XLogP3.17
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1-methylpyrazol-4-yl)-3-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propyl]urea?
The IUPAC name of 1-(1-methylpyrazol-4-yl)-3-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propyl]urea (CID 71985585) is 1-(1-methylpyrazol-4-yl)-3-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propyl]urea.
What is the SMILES notation for 1-(1-methylpyrazol-4-yl)-3-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propyl]urea?
The canonical SMILES for 1-(1-methylpyrazol-4-yl)-3-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propyl]urea is CCC(NC(=O)Nc1cnn(C)c1)c1nc(C(F)(F)F)cs1.
What is the InChIKey of 1-(1-methylpyrazol-4-yl)-3-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propyl]urea?
The InChIKey is WGCACPNLTBMVRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N5OS/c1-3-8(10-19-9(6-22-10)12(13,14)15)18-11(21)17-7-4-16-20(2)5-7/h4-6,8H,3H2,1-2H3,(H2,17,18,21).
What are the key properties of 1-(1-methylpyrazol-4-yl)-3-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propyl]urea?
1-(1-methylpyrazol-4-yl)-3-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propyl]urea has a molecular weight of 333.34 g/mol, XLogP of 3.17, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylpyrazol-4-yl)-3-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propyl]urea is sourced from PubChem (CID 71985585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).