1-(1-cyclopentyl-2,2,2-trifluoroethyl)-3-(1-methylpyrazol-3-yl)urea

C12H17F3N4O — CID 75506328

IUPAC1-(1-cyclopentyl-2,2,2-trifluoroethyl)-3-(1-methylpyrazol-3-yl)urea
SMILESCn1ccc(NC(=O)NC(C2CCCC2)C(F)(F)F)n1
InChIInChI=1S/C12H17F3N4O/c1-19-7-6-9(18-19)16-11(20)17-10(12(13,14)15)8-4-2-3-5-8/h6-8,10H,2-5H2,1H3,(H2,16,17,18,20)
InChIKeyYLRAICKJSAHYSK-UHFFFAOYSA-N
MW290.29 g/mol
LogP2.66
Rot. Bonds3

About 1-(1-cyclopentyl-2,2,2-trifluoroethyl)-3-(1-methylpyrazol-3-yl)urea

1-(1-cyclopentyl-2,2,2-trifluoroethyl)-3-(1-methylpyrazol-3-yl)urea (PubChem CID 75506328) has the molecular formula C12H17F3N4O and a molecular weight of 290.29 g/mol. Its IUPAC name is 1-(1-cyclopentyl-2,2,2-trifluoroethyl)-3-(1-methylpyrazol-3-yl)urea.

Molecular Properties

Compound Name1-(1-cyclopentyl-2,2,2-trifluoroethyl)-3-(1-methylpyrazol-3-yl)urea
PubChem CID75506328
Molecular FormulaC12H17F3N4O
Molecular Weight290.29 g/mol
Exact Mass290.14
IUPAC Name1-(1-cyclopentyl-2,2,2-trifluoroethyl)-3-(1-methylpyrazol-3-yl)urea
SMILESCn1ccc(NC(=O)NC(C2CCCC2)C(F)(F)F)n1
InChIInChI=1S/C12H17F3N4O/c1-19-7-6-9(18-19)16-11(20)17-10(12(13,14)15)8-4-2-3-5-8/h6-8,10H,2-5H2,1H3,(H2,16,17,18,20)
InChIKeyYLRAICKJSAHYSK-UHFFFAOYSA-N
XLogP2.66
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.29
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1-cyclopentyl-2,2,2-trifluoroethyl)-3-(1-methylpyrazol-3-yl)urea?
The IUPAC name of 1-(1-cyclopentyl-2,2,2-trifluoroethyl)-3-(1-methylpyrazol-3-yl)urea (CID 75506328) is 1-(1-cyclopentyl-2,2,2-trifluoroethyl)-3-(1-methylpyrazol-3-yl)urea.
What is the SMILES notation for 1-(1-cyclopentyl-2,2,2-trifluoroethyl)-3-(1-methylpyrazol-3-yl)urea?
The canonical SMILES for 1-(1-cyclopentyl-2,2,2-trifluoroethyl)-3-(1-methylpyrazol-3-yl)urea is Cn1ccc(NC(=O)NC(C2CCCC2)C(F)(F)F)n1.
What is the InChIKey of 1-(1-cyclopentyl-2,2,2-trifluoroethyl)-3-(1-methylpyrazol-3-yl)urea?
The InChIKey is YLRAICKJSAHYSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N4O/c1-19-7-6-9(18-19)16-11(20)17-10(12(13,14)15)8-4-2-3-5-8/h6-8,10H,2-5H2,1H3,(H2,16,17,18,20).
What are the key properties of 1-(1-cyclopentyl-2,2,2-trifluoroethyl)-3-(1-methylpyrazol-3-yl)urea?
1-(1-cyclopentyl-2,2,2-trifluoroethyl)-3-(1-methylpyrazol-3-yl)urea has a molecular weight of 290.29 g/mol, XLogP of 2.66, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-cyclopentyl-2,2,2-trifluoroethyl)-3-(1-methylpyrazol-3-yl)urea is sourced from PubChem (CID 75506328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).