1-(1-pyrimidin-2-ylpyrazol-4-yl)-3-(3,3,3-trifluoropropyl)urea

C11H11F3N6O — CID 71984796

IUPAC1-(1-pyrimidin-2-ylpyrazol-4-yl)-3-(3,3,3-trifluoropropyl)urea
SMILESO=C(NCCC(F)(F)F)Nc1cnn(-c2ncccn2)c1
InChIInChI=1S/C11H11F3N6O/c12-11(13,14)2-5-17-10(21)19-8-6-18-20(7-8)9-15-3-1-4-16-9/h1,3-4,6-7H,2,5H2,(H2,17,19,21)
InChIKeyRMSSREFWIBULPH-UHFFFAOYSA-N
MW300.24 g/mol
LogP1.74
Rot. Bonds4

About 1-(1-pyrimidin-2-ylpyrazol-4-yl)-3-(3,3,3-trifluoropropyl)urea

1-(1-pyrimidin-2-ylpyrazol-4-yl)-3-(3,3,3-trifluoropropyl)urea (PubChem CID 71984796) has the molecular formula C11H11F3N6O and a molecular weight of 300.24 g/mol. Its IUPAC name is 1-(1-pyrimidin-2-ylpyrazol-4-yl)-3-(3,3,3-trifluoropropyl)urea.

Molecular Properties

Compound Name1-(1-pyrimidin-2-ylpyrazol-4-yl)-3-(3,3,3-trifluoropropyl)urea
PubChem CID71984796
Molecular FormulaC11H11F3N6O
Molecular Weight300.24 g/mol
Exact Mass300.09
IUPAC Name1-(1-pyrimidin-2-ylpyrazol-4-yl)-3-(3,3,3-trifluoropropyl)urea
SMILESO=C(NCCC(F)(F)F)Nc1cnn(-c2ncccn2)c1
InChIInChI=1S/C11H11F3N6O/c12-11(13,14)2-5-17-10(21)19-8-6-18-20(7-8)9-15-3-1-4-16-9/h1,3-4,6-7H,2,5H2,(H2,17,19,21)
InChIKeyRMSSREFWIBULPH-UHFFFAOYSA-N
XLogP1.74
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.24
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-(1-pyrimidin-2-ylpyrazol-4-yl)-3-(3,3,3-trifluoropropyl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(1-pyrimidin-2-ylpyrazol-4-yl)-3-(3,3,3-trifluoropropyl)urea?
The IUPAC name of 1-(1-pyrimidin-2-ylpyrazol-4-yl)-3-(3,3,3-trifluoropropyl)urea (CID 71984796) is 1-(1-pyrimidin-2-ylpyrazol-4-yl)-3-(3,3,3-trifluoropropyl)urea.
What is the SMILES notation for 1-(1-pyrimidin-2-ylpyrazol-4-yl)-3-(3,3,3-trifluoropropyl)urea?
The canonical SMILES for 1-(1-pyrimidin-2-ylpyrazol-4-yl)-3-(3,3,3-trifluoropropyl)urea is O=C(NCCC(F)(F)F)Nc1cnn(-c2ncccn2)c1.
What is the InChIKey of 1-(1-pyrimidin-2-ylpyrazol-4-yl)-3-(3,3,3-trifluoropropyl)urea?
The InChIKey is RMSSREFWIBULPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N6O/c12-11(13,14)2-5-17-10(21)19-8-6-18-20(7-8)9-15-3-1-4-16-9/h1,3-4,6-7H,2,5H2,(H2,17,19,21).
What are the key properties of 1-(1-pyrimidin-2-ylpyrazol-4-yl)-3-(3,3,3-trifluoropropyl)urea?
1-(1-pyrimidin-2-ylpyrazol-4-yl)-3-(3,3,3-trifluoropropyl)urea has a molecular weight of 300.24 g/mol, XLogP of 1.74, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-pyrimidin-2-ylpyrazol-4-yl)-3-(3,3,3-trifluoropropyl)urea is sourced from PubChem (CID 71984796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).