1-(2-hydroxyethyl)-3-[1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]urea

C13H13F3N4O2 — CID 111458949

IUPAC1-(2-hydroxyethyl)-3-[1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]urea
SMILESO=C(NCCO)Nc1cnn(-c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C13H13F3N4O2/c14-13(15,16)9-2-1-3-11(6-9)20-8-10(7-18-20)19-12(22)17-4-5-21/h1-3,6-8,21H,4-5H2,(H2,17,19,22)
InChIKeyBKSUARQBUCKPQL-UHFFFAOYSA-N
MW314.27 g/mol
LogP2.00
Rot. Bonds4

About 1-(2-hydroxyethyl)-3-[1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]urea

1-(2-hydroxyethyl)-3-[1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]urea (PubChem CID 111458949) has the molecular formula C13H13F3N4O2 and a molecular weight of 314.27 g/mol. Its IUPAC name is 1-(2-hydroxyethyl)-3-[1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]urea.

Molecular Properties

Compound Name1-(2-hydroxyethyl)-3-[1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]urea
PubChem CID111458949
Molecular FormulaC13H13F3N4O2
Molecular Weight314.27 g/mol
Exact Mass314.10
IUPAC Name1-(2-hydroxyethyl)-3-[1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]urea
SMILESO=C(NCCO)Nc1cnn(-c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C13H13F3N4O2/c14-13(15,16)9-2-1-3-11(6-9)20-8-10(7-18-20)19-12(22)17-4-5-21/h1-3,6-8,21H,4-5H2,(H2,17,19,22)
InChIKeyBKSUARQBUCKPQL-UHFFFAOYSA-N
XLogP2.00
TPSA79.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.27
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxyethyl)-3-[1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]urea?
The IUPAC name of 1-(2-hydroxyethyl)-3-[1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]urea (CID 111458949) is 1-(2-hydroxyethyl)-3-[1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]urea.
What is the SMILES notation for 1-(2-hydroxyethyl)-3-[1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]urea?
The canonical SMILES for 1-(2-hydroxyethyl)-3-[1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]urea is O=C(NCCO)Nc1cnn(-c2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of 1-(2-hydroxyethyl)-3-[1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]urea?
The InChIKey is BKSUARQBUCKPQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N4O2/c14-13(15,16)9-2-1-3-11(6-9)20-8-10(7-18-20)19-12(22)17-4-5-21/h1-3,6-8,21H,4-5H2,(H2,17,19,22).
What are the key properties of 1-(2-hydroxyethyl)-3-[1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]urea?
1-(2-hydroxyethyl)-3-[1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]urea has a molecular weight of 314.27 g/mol, XLogP of 2.00, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyethyl)-3-[1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]urea is sourced from PubChem (CID 111458949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).