1-[1-(1H-pyrazol-4-yl)ethyl]-3-(2,2,2-trifluoroethyl)urea

C8H11F3N4O — CID 103853166

IUPAC1-[1-(1H-pyrazol-4-yl)ethyl]-3-(2,2,2-trifluoroethyl)urea
SMILESCC(NC(=O)NCC(F)(F)F)c1cn[nH]c1
InChIInChI=1S/C8H11F3N4O/c1-5(6-2-13-14-3-6)15-7(16)12-4-8(9,10)11/h2-3,5H,4H2,1H3,(H,13,14)(H2,12,15,16)
InChIKeyRKWQEJZVFULXOJ-UHFFFAOYSA-N
MW236.20 g/mol
LogP1.33
Rot. Bonds3

About 1-[1-(1H-pyrazol-4-yl)ethyl]-3-(2,2,2-trifluoroethyl)urea

1-[1-(1H-pyrazol-4-yl)ethyl]-3-(2,2,2-trifluoroethyl)urea (PubChem CID 103853166) has the molecular formula C8H11F3N4O and a molecular weight of 236.20 g/mol. Its IUPAC name is 1-[1-(1H-pyrazol-4-yl)ethyl]-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-[1-(1H-pyrazol-4-yl)ethyl]-3-(2,2,2-trifluoroethyl)urea
PubChem CID103853166
Molecular FormulaC8H11F3N4O
Molecular Weight236.20 g/mol
Exact Mass236.09
IUPAC Name1-[1-(1H-pyrazol-4-yl)ethyl]-3-(2,2,2-trifluoroethyl)urea
SMILESCC(NC(=O)NCC(F)(F)F)c1cn[nH]c1
InChIInChI=1S/C8H11F3N4O/c1-5(6-2-13-14-3-6)15-7(16)12-4-8(9,10)11/h2-3,5H,4H2,1H3,(H,13,14)(H2,12,15,16)
InChIKeyRKWQEJZVFULXOJ-UHFFFAOYSA-N
XLogP1.33
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.20
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(1H-pyrazol-4-yl)ethyl]-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-[1-(1H-pyrazol-4-yl)ethyl]-3-(2,2,2-trifluoroethyl)urea (CID 103853166) is 1-[1-(1H-pyrazol-4-yl)ethyl]-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-[1-(1H-pyrazol-4-yl)ethyl]-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-[1-(1H-pyrazol-4-yl)ethyl]-3-(2,2,2-trifluoroethyl)urea is CC(NC(=O)NCC(F)(F)F)c1cn[nH]c1.
What is the InChIKey of 1-[1-(1H-pyrazol-4-yl)ethyl]-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is RKWQEJZVFULXOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3N4O/c1-5(6-2-13-14-3-6)15-7(16)12-4-8(9,10)11/h2-3,5H,4H2,1H3,(H,13,14)(H2,12,15,16).
What are the key properties of 1-[1-(1H-pyrazol-4-yl)ethyl]-3-(2,2,2-trifluoroethyl)urea?
1-[1-(1H-pyrazol-4-yl)ethyl]-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 236.20 g/mol, XLogP of 1.33, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1H-pyrazol-4-yl)ethyl]-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 103853166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).