1-(1-ethylpyrazol-4-yl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea

C13H20F3N5O — CID 51084677

IUPAC1-(1-ethylpyrazol-4-yl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea
SMILESCCn1cc(NC(=O)NCC2CCN(CC(F)(F)F)C2)cn1
InChIInChI=1S/C13H20F3N5O/c1-2-21-8-11(6-18-21)19-12(22)17-5-10-3-4-20(7-10)9-13(14,15)16/h6,8,10H,2-5,7,9H2,1H3,(H2,17,19,22)
InChIKeyYBLPZSYSUOABFN-UHFFFAOYSA-N
MW319.33 g/mol
LogP1.91
Rot. Bonds5

About 1-(1-ethylpyrazol-4-yl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea

1-(1-ethylpyrazol-4-yl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea (PubChem CID 51084677) has the molecular formula C13H20F3N5O and a molecular weight of 319.33 g/mol. Its IUPAC name is 1-(1-ethylpyrazol-4-yl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea.

Molecular Properties

Compound Name1-(1-ethylpyrazol-4-yl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea
PubChem CID51084677
Molecular FormulaC13H20F3N5O
Molecular Weight319.33 g/mol
Exact Mass319.16
IUPAC Name1-(1-ethylpyrazol-4-yl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea
SMILESCCn1cc(NC(=O)NCC2CCN(CC(F)(F)F)C2)cn1
InChIInChI=1S/C13H20F3N5O/c1-2-21-8-11(6-18-21)19-12(22)17-5-10-3-4-20(7-10)9-13(14,15)16/h6,8,10H,2-5,7,9H2,1H3,(H2,17,19,22)
InChIKeyYBLPZSYSUOABFN-UHFFFAOYSA-N
XLogP1.91
TPSA62.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.33
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1-ethylpyrazol-4-yl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea?
The IUPAC name of 1-(1-ethylpyrazol-4-yl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea (CID 51084677) is 1-(1-ethylpyrazol-4-yl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea.
What is the SMILES notation for 1-(1-ethylpyrazol-4-yl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea?
The canonical SMILES for 1-(1-ethylpyrazol-4-yl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea is CCn1cc(NC(=O)NCC2CCN(CC(F)(F)F)C2)cn1.
What is the InChIKey of 1-(1-ethylpyrazol-4-yl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea?
The InChIKey is YBLPZSYSUOABFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3N5O/c1-2-21-8-11(6-18-21)19-12(22)17-5-10-3-4-20(7-10)9-13(14,15)16/h6,8,10H,2-5,7,9H2,1H3,(H2,17,19,22).
What are the key properties of 1-(1-ethylpyrazol-4-yl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea?
1-(1-ethylpyrazol-4-yl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea has a molecular weight of 319.33 g/mol, XLogP of 1.91, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethylpyrazol-4-yl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea is sourced from PubChem (CID 51084677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).