1-(2,5-dimethylpyrazol-3-yl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea

C13H20F3N5O — CID 51084678

IUPAC1-(2,5-dimethylpyrazol-3-yl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea
SMILESCc1cc(NC(=O)NCC2CCN(CC(F)(F)F)C2)n(C)n1
InChIInChI=1S/C13H20F3N5O/c1-9-5-11(20(2)19-9)18-12(22)17-6-10-3-4-21(7-10)8-13(14,15)16/h5,10H,3-4,6-8H2,1-2H3,(H2,17,18,22)
InChIKeyXKZZCJBAHZPCPB-UHFFFAOYSA-N
MW319.33 g/mol
LogP1.73
Rot. Bonds4

About 1-(2,5-dimethylpyrazol-3-yl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea

1-(2,5-dimethylpyrazol-3-yl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea (PubChem CID 51084678) has the molecular formula C13H20F3N5O and a molecular weight of 319.33 g/mol. Its IUPAC name is 1-(2,5-dimethylpyrazol-3-yl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea.

Molecular Properties

Compound Name1-(2,5-dimethylpyrazol-3-yl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea
PubChem CID51084678
Molecular FormulaC13H20F3N5O
Molecular Weight319.33 g/mol
Exact Mass319.16
IUPAC Name1-(2,5-dimethylpyrazol-3-yl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea
SMILESCc1cc(NC(=O)NCC2CCN(CC(F)(F)F)C2)n(C)n1
InChIInChI=1S/C13H20F3N5O/c1-9-5-11(20(2)19-9)18-12(22)17-6-10-3-4-21(7-10)8-13(14,15)16/h5,10H,3-4,6-8H2,1-2H3,(H2,17,18,22)
InChIKeyXKZZCJBAHZPCPB-UHFFFAOYSA-N
XLogP1.73
TPSA62.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.33
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-(2,5-dimethylpyrazol-3-yl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea with MolForge

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Related Compounds

1-(5-methyl-1,2-oxazol-3-yl)-3-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea
CID 94031344
1-(2,5-dimethylpyrazol-3-yl)-3-(oxolan-3-ylmethyl)urea
CID 47198130
1-[(3-fluorophenyl)methyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea
CID 51084193
1-[3-(2-phenylethynyl)phenyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea
CID 112837815
1-[(6-methoxynaphthalen-2-yl)methyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea
CID 51117985
4,6-dimethyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrimidin-2-amine
CID 60856650
1-[(1-hydroxycyclopentyl)methyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea
CID 111104052
N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]ethanamine
CID 60855134
N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]benzamide
CID 61245229
2-chloro-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]acetamide
CID 50989385
2-(4-aminopiperidin-1-yl)-N-(2,5-dimethylpyrazol-3-yl)acetamide
CID 79332492
1-(4-hydroxy-2-methylpentyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea
CID 111454527

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylpyrazol-3-yl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea?
The IUPAC name of 1-(2,5-dimethylpyrazol-3-yl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea (CID 51084678) is 1-(2,5-dimethylpyrazol-3-yl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea.
What is the SMILES notation for 1-(2,5-dimethylpyrazol-3-yl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea?
The canonical SMILES for 1-(2,5-dimethylpyrazol-3-yl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea is Cc1cc(NC(=O)NCC2CCN(CC(F)(F)F)C2)n(C)n1.
What is the InChIKey of 1-(2,5-dimethylpyrazol-3-yl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea?
The InChIKey is XKZZCJBAHZPCPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3N5O/c1-9-5-11(20(2)19-9)18-12(22)17-6-10-3-4-21(7-10)8-13(14,15)16/h5,10H,3-4,6-8H2,1-2H3,(H2,17,18,22).
What are the key properties of 1-(2,5-dimethylpyrazol-3-yl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea?
1-(2,5-dimethylpyrazol-3-yl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea has a molecular weight of 319.33 g/mol, XLogP of 1.73, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylpyrazol-3-yl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea is sourced from PubChem (CID 51084678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).