1-[2-methyl-3-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(thiadiazol-5-yl)urea

C12H15F3N6OS — CID 72902115

IUPAC1-[2-methyl-3-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(thiadiazol-5-yl)urea
SMILESCc1cc(C(F)(F)F)n(CC(C)CNC(=O)Nc2cnns2)n1
InChIInChI=1S/C12H15F3N6OS/c1-7(4-16-11(22)18-10-5-17-20-23-10)6-21-9(12(13,14)15)3-8(2)19-21/h3,5,7H,4,6H2,1-2H3,(H2,16,18,22)
InChIKeyABFONQWKWLUFBK-UHFFFAOYSA-N
MW348.35 g/mol
LogP2.52
Rot. Bonds5

About 1-[2-methyl-3-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(thiadiazol-5-yl)urea

1-[2-methyl-3-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(thiadiazol-5-yl)urea (PubChem CID 72902115) has the molecular formula C12H15F3N6OS and a molecular weight of 348.35 g/mol. Its IUPAC name is 1-[2-methyl-3-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(thiadiazol-5-yl)urea.

Molecular Properties

Compound Name1-[2-methyl-3-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(thiadiazol-5-yl)urea
PubChem CID72902115
Molecular FormulaC12H15F3N6OS
Molecular Weight348.35 g/mol
Exact Mass348.10
IUPAC Name1-[2-methyl-3-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(thiadiazol-5-yl)urea
SMILESCc1cc(C(F)(F)F)n(CC(C)CNC(=O)Nc2cnns2)n1
InChIInChI=1S/C12H15F3N6OS/c1-7(4-16-11(22)18-10-5-17-20-23-10)6-21-9(12(13,14)15)3-8(2)19-21/h3,5,7H,4,6H2,1-2H3,(H2,16,18,22)
InChIKeyABFONQWKWLUFBK-UHFFFAOYSA-N
XLogP2.52
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.35
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(2R)-2-methyl-3-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(thiadiazol-5-yl)urea
CID 97445727
1-(2H-benzotriazol-5-yl)-3-[2-methyl-3-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]propyl]urea
CID 118786909
2-(carbamoylamino)-N-[(2S)-2-methyl-3-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]propyl]acetamide
CID 125172003
4-hydroxy-1-methyl-N-[2-methyl-3-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]propyl]piperidine-4-carboxamide
CID 74231586
1-(imidazol-1-ylmethyl)-N-[(2S)-2-methyl-3-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]propyl]cyclopropane-1-carboxamide
CID 125173289
2-(2,5-dioxoimidazolidin-1-yl)-N-[2-methyl-3-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]propyl]acetamide
CID 72930708
(2R)-2-methyl-3-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]propan-1-amine
CID 42574565
2-methyl-N-[(2S)-2-methyl-3-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]propyl]-1-benzofuran-5-carboxamide
CID 125166887
1-[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]urea
CID 95320653
(2S)-N-[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-2-methylbutanamide
CID 94185912
1-(2-fluoroethyl)-3-(thiadiazol-5-yl)urea
CID 130668369
3-N,3-N-dimethyl-2-N-[2-methyl-3-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]propyl]pyrazine-2,3-diamine
CID 135117152

Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-3-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(thiadiazol-5-yl)urea?
The IUPAC name of 1-[2-methyl-3-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(thiadiazol-5-yl)urea (CID 72902115) is 1-[2-methyl-3-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(thiadiazol-5-yl)urea.
What is the SMILES notation for 1-[2-methyl-3-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(thiadiazol-5-yl)urea?
The canonical SMILES for 1-[2-methyl-3-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(thiadiazol-5-yl)urea is Cc1cc(C(F)(F)F)n(CC(C)CNC(=O)Nc2cnns2)n1.
What is the InChIKey of 1-[2-methyl-3-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(thiadiazol-5-yl)urea?
The InChIKey is ABFONQWKWLUFBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N6OS/c1-7(4-16-11(22)18-10-5-17-20-23-10)6-21-9(12(13,14)15)3-8(2)19-21/h3,5,7H,4,6H2,1-2H3,(H2,16,18,22).
What are the key properties of 1-[2-methyl-3-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(thiadiazol-5-yl)urea?
1-[2-methyl-3-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(thiadiazol-5-yl)urea has a molecular weight of 348.35 g/mol, XLogP of 2.52, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methyl-3-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(thiadiazol-5-yl)urea is sourced from PubChem (CID 72902115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).