1-(1-pyrazol-1-ylpropan-2-yl)-3-(2,2,2-trifluoroethyl)urea

C9H13F3N4O — CID 47227722

IUPAC1-(1-pyrazol-1-ylpropan-2-yl)-3-(2,2,2-trifluoroethyl)urea
SMILESCC(Cn1cccn1)NC(=O)NCC(F)(F)F
InChIInChI=1S/C9H13F3N4O/c1-7(5-16-4-2-3-14-16)15-8(17)13-6-9(10,11)12/h2-4,7H,5-6H2,1H3,(H2,13,15,17)
InChIKeyQUPMYFMEPYAOMO-UHFFFAOYSA-N
MW250.22 g/mol
LogP1.13
Rot. Bonds4

About 1-(1-pyrazol-1-ylpropan-2-yl)-3-(2,2,2-trifluoroethyl)urea

1-(1-pyrazol-1-ylpropan-2-yl)-3-(2,2,2-trifluoroethyl)urea (PubChem CID 47227722) has the molecular formula C9H13F3N4O and a molecular weight of 250.22 g/mol. Its IUPAC name is 1-(1-pyrazol-1-ylpropan-2-yl)-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-(1-pyrazol-1-ylpropan-2-yl)-3-(2,2,2-trifluoroethyl)urea
PubChem CID47227722
Molecular FormulaC9H13F3N4O
Molecular Weight250.22 g/mol
Exact Mass250.10
IUPAC Name1-(1-pyrazol-1-ylpropan-2-yl)-3-(2,2,2-trifluoroethyl)urea
SMILESCC(Cn1cccn1)NC(=O)NCC(F)(F)F
InChIInChI=1S/C9H13F3N4O/c1-7(5-16-4-2-3-14-16)15-8(17)13-6-9(10,11)12/h2-4,7H,5-6H2,1H3,(H2,13,15,17)
InChIKeyQUPMYFMEPYAOMO-UHFFFAOYSA-N
XLogP1.13
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.22
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1-pyrazol-1-ylpropan-2-yl)-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-(1-pyrazol-1-ylpropan-2-yl)-3-(2,2,2-trifluoroethyl)urea (CID 47227722) is 1-(1-pyrazol-1-ylpropan-2-yl)-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-(1-pyrazol-1-ylpropan-2-yl)-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-(1-pyrazol-1-ylpropan-2-yl)-3-(2,2,2-trifluoroethyl)urea is CC(Cn1cccn1)NC(=O)NCC(F)(F)F.
What is the InChIKey of 1-(1-pyrazol-1-ylpropan-2-yl)-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is QUPMYFMEPYAOMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N4O/c1-7(5-16-4-2-3-14-16)15-8(17)13-6-9(10,11)12/h2-4,7H,5-6H2,1H3,(H2,13,15,17).
What are the key properties of 1-(1-pyrazol-1-ylpropan-2-yl)-3-(2,2,2-trifluoroethyl)urea?
1-(1-pyrazol-1-ylpropan-2-yl)-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 250.22 g/mol, XLogP of 1.13, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-pyrazol-1-ylpropan-2-yl)-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 47227722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).