1-(1,1-dimethoxypropan-2-yl)-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]urea

C11H17F3N4O3 — CID 118200098

IUPAC1-(1,1-dimethoxypropan-2-yl)-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]urea
SMILESCOC(OC)C(C)NC(=O)Nc1cc(C(F)(F)F)n(C)n1
InChIInChI=1S/C11H17F3N4O3/c1-6(9(20-3)21-4)15-10(19)16-8-5-7(11(12,13)14)18(2)17-8/h5-6,9H,1-4H3,(H2,15,16,17,19)
InChIKeyWOBPLUBVCXXOIR-UHFFFAOYSA-N
MW310.28 g/mol
LogP1.57
Rot. Bonds5

About 1-(1,1-dimethoxypropan-2-yl)-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]urea

1-(1,1-dimethoxypropan-2-yl)-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]urea (PubChem CID 118200098) has the molecular formula C11H17F3N4O3 and a molecular weight of 310.28 g/mol. Its IUPAC name is 1-(1,1-dimethoxypropan-2-yl)-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]urea.

Molecular Properties

Compound Name1-(1,1-dimethoxypropan-2-yl)-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]urea
PubChem CID118200098
Molecular FormulaC11H17F3N4O3
Molecular Weight310.28 g/mol
Exact Mass310.13
IUPAC Name1-(1,1-dimethoxypropan-2-yl)-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]urea
SMILESCOC(OC)C(C)NC(=O)Nc1cc(C(F)(F)F)n(C)n1
InChIInChI=1S/C11H17F3N4O3/c1-6(9(20-3)21-4)15-10(19)16-8-5-7(11(12,13)14)18(2)17-8/h5-6,9H,1-4H3,(H2,15,16,17,19)
InChIKeyWOBPLUBVCXXOIR-UHFFFAOYSA-N
XLogP1.57
TPSA77.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.28
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dimethoxypropan-2-yl)-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]urea?
The IUPAC name of 1-(1,1-dimethoxypropan-2-yl)-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]urea (CID 118200098) is 1-(1,1-dimethoxypropan-2-yl)-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]urea.
What is the SMILES notation for 1-(1,1-dimethoxypropan-2-yl)-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]urea?
The canonical SMILES for 1-(1,1-dimethoxypropan-2-yl)-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]urea is COC(OC)C(C)NC(=O)Nc1cc(C(F)(F)F)n(C)n1.
What is the InChIKey of 1-(1,1-dimethoxypropan-2-yl)-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]urea?
The InChIKey is WOBPLUBVCXXOIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N4O3/c1-6(9(20-3)21-4)15-10(19)16-8-5-7(11(12,13)14)18(2)17-8/h5-6,9H,1-4H3,(H2,15,16,17,19).
What are the key properties of 1-(1,1-dimethoxypropan-2-yl)-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]urea?
1-(1,1-dimethoxypropan-2-yl)-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]urea has a molecular weight of 310.28 g/mol, XLogP of 1.57, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dimethoxypropan-2-yl)-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]urea is sourced from PubChem (CID 118200098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).