1-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]urea

C14H20F3N5O2 — CID 100767574

IUPAC1-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]urea
SMILESCC(C)(NC(=O)Nc1ccn(CC(F)(F)F)n1)C(=O)N1CCCC1
InChIInChI=1S/C14H20F3N5O2/c1-13(2,11(23)21-6-3-4-7-21)19-12(24)18-10-5-8-22(20-10)9-14(15,16)17/h5,8H,3-4,6-7,9H2,1-2H3,(H2,18,19,20,24)
InChIKeyYZCSUHVFXIOHBK-UHFFFAOYSA-N
MW347.34 g/mol
LogP1.97
Rot. Bonds4

About 1-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]urea

1-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]urea (PubChem CID 100767574) has the molecular formula C14H20F3N5O2 and a molecular weight of 347.34 g/mol. Its IUPAC name is 1-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]urea.

Molecular Properties

Compound Name1-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]urea
PubChem CID100767574
Molecular FormulaC14H20F3N5O2
Molecular Weight347.34 g/mol
Exact Mass347.16
IUPAC Name1-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]urea
SMILESCC(C)(NC(=O)Nc1ccn(CC(F)(F)F)n1)C(=O)N1CCCC1
InChIInChI=1S/C14H20F3N5O2/c1-13(2,11(23)21-6-3-4-7-21)19-12(24)18-10-5-8-22(20-10)9-14(15,16)17/h5,8H,3-4,6-7,9H2,1-2H3,(H2,18,19,20,24)
InChIKeyYZCSUHVFXIOHBK-UHFFFAOYSA-N
XLogP1.97
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.34
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]urea?
The IUPAC name of 1-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]urea (CID 100767574) is 1-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]urea.
What is the SMILES notation for 1-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]urea?
The canonical SMILES for 1-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]urea is CC(C)(NC(=O)Nc1ccn(CC(F)(F)F)n1)C(=O)N1CCCC1.
What is the InChIKey of 1-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]urea?
The InChIKey is YZCSUHVFXIOHBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3N5O2/c1-13(2,11(23)21-6-3-4-7-21)19-12(24)18-10-5-8-22(20-10)9-14(15,16)17/h5,8H,3-4,6-7,9H2,1-2H3,(H2,18,19,20,24).
What are the key properties of 1-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]urea?
1-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]urea has a molecular weight of 347.34 g/mol, XLogP of 1.97, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]urea is sourced from PubChem (CID 100767574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).