1-[1-(2-hydroxyethyl)pyrazol-3-yl]-3-(2,2,2-trifluoroethylsulfanyl)urea

C8H11F3N4O2S — CID 21279763

IUPAC1-[1-(2-hydroxyethyl)pyrazol-3-yl]-3-(2,2,2-trifluoroethylsulfanyl)urea
SMILESO=C(NSCC(F)(F)F)Nc1ccn(CCO)n1
InChIInChI=1S/C8H11F3N4O2S/c9-8(10,11)5-18-14-7(17)12-6-1-2-15(13-6)3-4-16/h1-2,16H,3-5H2,(H2,12,13,14,17)
InChIKeyJISXBWRMVLQVMR-UHFFFAOYSA-N
MW284.26 g/mol
LogP1.21
Rot. Bonds5

About 1-[1-(2-hydroxyethyl)pyrazol-3-yl]-3-(2,2,2-trifluoroethylsulfanyl)urea

1-[1-(2-hydroxyethyl)pyrazol-3-yl]-3-(2,2,2-trifluoroethylsulfanyl)urea (PubChem CID 21279763) has the molecular formula C8H11F3N4O2S and a molecular weight of 284.26 g/mol. Its IUPAC name is 1-[1-(2-hydroxyethyl)pyrazol-3-yl]-3-(2,2,2-trifluoroethylsulfanyl)urea.

Molecular Properties

Compound Name1-[1-(2-hydroxyethyl)pyrazol-3-yl]-3-(2,2,2-trifluoroethylsulfanyl)urea
PubChem CID21279763
Molecular FormulaC8H11F3N4O2S
Molecular Weight284.26 g/mol
Exact Mass284.06
IUPAC Name1-[1-(2-hydroxyethyl)pyrazol-3-yl]-3-(2,2,2-trifluoroethylsulfanyl)urea
SMILESO=C(NSCC(F)(F)F)Nc1ccn(CCO)n1
InChIInChI=1S/C8H11F3N4O2S/c9-8(10,11)5-18-14-7(17)12-6-1-2-15(13-6)3-4-16/h1-2,16H,3-5H2,(H2,12,13,14,17)
InChIKeyJISXBWRMVLQVMR-UHFFFAOYSA-N
XLogP1.21
TPSA79.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.26
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[1-(2-hydroxyethyl)pyrazol-3-yl]-3-(2,2,2-trifluoroethylsulfanyl)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-(2-hydroxyethyl)pyrazol-3-yl]-3-(2,2,2-trifluoroethylsulfanyl)urea?
The IUPAC name of 1-[1-(2-hydroxyethyl)pyrazol-3-yl]-3-(2,2,2-trifluoroethylsulfanyl)urea (CID 21279763) is 1-[1-(2-hydroxyethyl)pyrazol-3-yl]-3-(2,2,2-trifluoroethylsulfanyl)urea.
What is the SMILES notation for 1-[1-(2-hydroxyethyl)pyrazol-3-yl]-3-(2,2,2-trifluoroethylsulfanyl)urea?
The canonical SMILES for 1-[1-(2-hydroxyethyl)pyrazol-3-yl]-3-(2,2,2-trifluoroethylsulfanyl)urea is O=C(NSCC(F)(F)F)Nc1ccn(CCO)n1.
What is the InChIKey of 1-[1-(2-hydroxyethyl)pyrazol-3-yl]-3-(2,2,2-trifluoroethylsulfanyl)urea?
The InChIKey is JISXBWRMVLQVMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3N4O2S/c9-8(10,11)5-18-14-7(17)12-6-1-2-15(13-6)3-4-16/h1-2,16H,3-5H2,(H2,12,13,14,17).
What are the key properties of 1-[1-(2-hydroxyethyl)pyrazol-3-yl]-3-(2,2,2-trifluoroethylsulfanyl)urea?
1-[1-(2-hydroxyethyl)pyrazol-3-yl]-3-(2,2,2-trifluoroethylsulfanyl)urea has a molecular weight of 284.26 g/mol, XLogP of 1.21, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-hydroxyethyl)pyrazol-3-yl]-3-(2,2,2-trifluoroethylsulfanyl)urea is sourced from PubChem (CID 21279763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).