1-(3-methylazetidin-3-yl)-3-[2-(thiophen-2-ylmethyl)pyrazol-3-yl]urea;2,2,2-trifluoroacetic acid

C15H18F3N5O3S — CID 167835225

IUPAC1-(3-methylazetidin-3-yl)-3-[2-(thiophen-2-ylmethyl)pyrazol-3-yl]urea;2,2,2-trifluoroacetic acid
SMILESCC1(NC(=O)Nc2ccnn2Cc2cccs2)CNC1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H17N5OS.C2HF3O2/c1-13(8-14-9-13)17-12(19)16-11-4-5-15-18(11)7-10-3-2-6-20-10;3-2(4,5)1(6)7/h2-6,14H,7-9H2,1H3,(H2,16,17,19);(H,6,7)
InChIKeyXQRFZZWJJYFZRE-UHFFFAOYSA-N
MW405.40 g/mol
LogP2.11
Rot. Bonds4

About 1-(3-methylazetidin-3-yl)-3-[2-(thiophen-2-ylmethyl)pyrazol-3-yl]urea;2,2,2-trifluoroacetic acid

1-(3-methylazetidin-3-yl)-3-[2-(thiophen-2-ylmethyl)pyrazol-3-yl]urea;2,2,2-trifluoroacetic acid (PubChem CID 167835225) has the molecular formula C15H18F3N5O3S and a molecular weight of 405.40 g/mol. Its IUPAC name is 1-(3-methylazetidin-3-yl)-3-[2-(thiophen-2-ylmethyl)pyrazol-3-yl]urea;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-(3-methylazetidin-3-yl)-3-[2-(thiophen-2-ylmethyl)pyrazol-3-yl]urea;2,2,2-trifluoroacetic acid
PubChem CID167835225
Molecular FormulaC15H18F3N5O3S
Molecular Weight405.40 g/mol
Exact Mass405.11
IUPAC Name1-(3-methylazetidin-3-yl)-3-[2-(thiophen-2-ylmethyl)pyrazol-3-yl]urea;2,2,2-trifluoroacetic acid
SMILESCC1(NC(=O)Nc2ccnn2Cc2cccs2)CNC1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H17N5OS.C2HF3O2/c1-13(8-14-9-13)17-12(19)16-11-4-5-15-18(11)7-10-3-2-6-20-10;3-2(4,5)1(6)7/h2-6,14H,7-9H2,1H3,(H2,16,17,19);(H,6,7)
InChIKeyXQRFZZWJJYFZRE-UHFFFAOYSA-N
XLogP2.11
TPSA108.28 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.40
LogP ≤ 52.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylazetidin-3-yl)-3-[2-(thiophen-2-ylmethyl)pyrazol-3-yl]urea;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-(3-methylazetidin-3-yl)-3-[2-(thiophen-2-ylmethyl)pyrazol-3-yl]urea;2,2,2-trifluoroacetic acid (CID 167835225) is 1-(3-methylazetidin-3-yl)-3-[2-(thiophen-2-ylmethyl)pyrazol-3-yl]urea;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-(3-methylazetidin-3-yl)-3-[2-(thiophen-2-ylmethyl)pyrazol-3-yl]urea;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-(3-methylazetidin-3-yl)-3-[2-(thiophen-2-ylmethyl)pyrazol-3-yl]urea;2,2,2-trifluoroacetic acid is CC1(NC(=O)Nc2ccnn2Cc2cccs2)CNC1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-(3-methylazetidin-3-yl)-3-[2-(thiophen-2-ylmethyl)pyrazol-3-yl]urea;2,2,2-trifluoroacetic acid?
The InChIKey is XQRFZZWJJYFZRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5OS.C2HF3O2/c1-13(8-14-9-13)17-12(19)16-11-4-5-15-18(11)7-10-3-2-6-20-10;3-2(4,5)1(6)7/h2-6,14H,7-9H2,1H3,(H2,16,17,19);(H,6,7).
What are the key properties of 1-(3-methylazetidin-3-yl)-3-[2-(thiophen-2-ylmethyl)pyrazol-3-yl]urea;2,2,2-trifluoroacetic acid?
1-(3-methylazetidin-3-yl)-3-[2-(thiophen-2-ylmethyl)pyrazol-3-yl]urea;2,2,2-trifluoroacetic acid has a molecular weight of 405.40 g/mol, XLogP of 2.11, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylazetidin-3-yl)-3-[2-(thiophen-2-ylmethyl)pyrazol-3-yl]urea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167835225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).