1-(2,5-dimethylpyrazol-3-yl)-3-(2,2,2-trifluoroethylcarbamoylamino)urea

C9H13F3N6O2 — CID 47069537

IUPAC1-(2,5-dimethylpyrazol-3-yl)-3-(2,2,2-trifluoroethylcarbamoylamino)urea
SMILESCc1cc(NC(=O)NNC(=O)NCC(F)(F)F)n(C)n1
InChIInChI=1S/C9H13F3N6O2/c1-5-3-6(18(2)17-5)14-8(20)16-15-7(19)13-4-9(10,11)12/h3H,4H2,1-2H3,(H2,13,15,19)(H2,14,16,20)
InChIKeyALTZDWPSBLSAQU-UHFFFAOYSA-N
MW294.24 g/mol
LogP0.63
Rot. Bonds2

About 1-(2,5-dimethylpyrazol-3-yl)-3-(2,2,2-trifluoroethylcarbamoylamino)urea

1-(2,5-dimethylpyrazol-3-yl)-3-(2,2,2-trifluoroethylcarbamoylamino)urea (PubChem CID 47069537) has the molecular formula C9H13F3N6O2 and a molecular weight of 294.24 g/mol. Its IUPAC name is 1-(2,5-dimethylpyrazol-3-yl)-3-(2,2,2-trifluoroethylcarbamoylamino)urea.

Molecular Properties

Compound Name1-(2,5-dimethylpyrazol-3-yl)-3-(2,2,2-trifluoroethylcarbamoylamino)urea
PubChem CID47069537
Molecular FormulaC9H13F3N6O2
Molecular Weight294.24 g/mol
Exact Mass294.11
IUPAC Name1-(2,5-dimethylpyrazol-3-yl)-3-(2,2,2-trifluoroethylcarbamoylamino)urea
SMILESCc1cc(NC(=O)NNC(=O)NCC(F)(F)F)n(C)n1
InChIInChI=1S/C9H13F3N6O2/c1-5-3-6(18(2)17-5)14-8(20)16-15-7(19)13-4-9(10,11)12/h3H,4H2,1-2H3,(H2,13,15,19)(H2,14,16,20)
InChIKeyALTZDWPSBLSAQU-UHFFFAOYSA-N
XLogP0.63
TPSA100.08 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.24
LogP ≤ 50.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylpyrazol-3-yl)-3-(2,2,2-trifluoroethylcarbamoylamino)urea?
The IUPAC name of 1-(2,5-dimethylpyrazol-3-yl)-3-(2,2,2-trifluoroethylcarbamoylamino)urea (CID 47069537) is 1-(2,5-dimethylpyrazol-3-yl)-3-(2,2,2-trifluoroethylcarbamoylamino)urea.
What is the SMILES notation for 1-(2,5-dimethylpyrazol-3-yl)-3-(2,2,2-trifluoroethylcarbamoylamino)urea?
The canonical SMILES for 1-(2,5-dimethylpyrazol-3-yl)-3-(2,2,2-trifluoroethylcarbamoylamino)urea is Cc1cc(NC(=O)NNC(=O)NCC(F)(F)F)n(C)n1.
What is the InChIKey of 1-(2,5-dimethylpyrazol-3-yl)-3-(2,2,2-trifluoroethylcarbamoylamino)urea?
The InChIKey is ALTZDWPSBLSAQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N6O2/c1-5-3-6(18(2)17-5)14-8(20)16-15-7(19)13-4-9(10,11)12/h3H,4H2,1-2H3,(H2,13,15,19)(H2,14,16,20).
What are the key properties of 1-(2,5-dimethylpyrazol-3-yl)-3-(2,2,2-trifluoroethylcarbamoylamino)urea?
1-(2,5-dimethylpyrazol-3-yl)-3-(2,2,2-trifluoroethylcarbamoylamino)urea has a molecular weight of 294.24 g/mol, XLogP of 0.63, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylpyrazol-3-yl)-3-(2,2,2-trifluoroethylcarbamoylamino)urea is sourced from PubChem (CID 47069537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).