1-(1H-pyrazol-5-yl)-3-(trifluoromethyl)urea

C5H5F3N4O — CID 68818177

IUPAC1-(1H-pyrazol-5-yl)-3-(trifluoromethyl)urea
SMILESO=C(Nc1ccn[nH]1)NC(F)(F)F
InChIInChI=1S/C5H5F3N4O/c6-5(7,8)11-4(13)10-3-1-2-9-12-3/h1-2H,(H3,9,10,11,12,13)
InChIKeyZHAHZZVOFXCWAK-UHFFFAOYSA-N
MW194.12 g/mol
LogP1.05
Rot. Bonds1

About 1-(1H-pyrazol-5-yl)-3-(trifluoromethyl)urea

1-(1H-pyrazol-5-yl)-3-(trifluoromethyl)urea (PubChem CID 68818177) has the molecular formula C5H5F3N4O and a molecular weight of 194.12 g/mol. Its IUPAC name is 1-(1H-pyrazol-5-yl)-3-(trifluoromethyl)urea.

Molecular Properties

Compound Name1-(1H-pyrazol-5-yl)-3-(trifluoromethyl)urea
PubChem CID68818177
Molecular FormulaC5H5F3N4O
Molecular Weight194.12 g/mol
Exact Mass194.04
IUPAC Name1-(1H-pyrazol-5-yl)-3-(trifluoromethyl)urea
SMILESO=C(Nc1ccn[nH]1)NC(F)(F)F
InChIInChI=1S/C5H5F3N4O/c6-5(7,8)11-4(13)10-3-1-2-9-12-3/h1-2H,(H3,9,10,11,12,13)
InChIKeyZHAHZZVOFXCWAK-UHFFFAOYSA-N
XLogP1.05
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.12
LogP ≤ 51.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1H-pyrazol-5-yl)-3-(trifluoromethyl)urea?
The IUPAC name of 1-(1H-pyrazol-5-yl)-3-(trifluoromethyl)urea (CID 68818177) is 1-(1H-pyrazol-5-yl)-3-(trifluoromethyl)urea.
What is the SMILES notation for 1-(1H-pyrazol-5-yl)-3-(trifluoromethyl)urea?
The canonical SMILES for 1-(1H-pyrazol-5-yl)-3-(trifluoromethyl)urea is O=C(Nc1ccn[nH]1)NC(F)(F)F.
What is the InChIKey of 1-(1H-pyrazol-5-yl)-3-(trifluoromethyl)urea?
The InChIKey is ZHAHZZVOFXCWAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5F3N4O/c6-5(7,8)11-4(13)10-3-1-2-9-12-3/h1-2H,(H3,9,10,11,12,13).
What are the key properties of 1-(1H-pyrazol-5-yl)-3-(trifluoromethyl)urea?
1-(1H-pyrazol-5-yl)-3-(trifluoromethyl)urea has a molecular weight of 194.12 g/mol, XLogP of 1.05, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-pyrazol-5-yl)-3-(trifluoromethyl)urea is sourced from PubChem (CID 68818177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).