1-methyl-3-[[5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]urea

C7H9F3N4O — CID 166302485

IUPAC1-methyl-3-[[5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]urea
SMILESCNC(=O)NCc1cn[nH]c1C(F)(F)F
InChIInChI=1S/C7H9F3N4O/c1-11-6(15)12-2-4-3-13-14-5(4)7(8,9)10/h3H,2H2,1H3,(H,13,14)(H2,11,12,15)
InChIKeyFAAJAVSHDMBHOV-UHFFFAOYSA-N
MW222.17 g/mol
LogP0.86
Rot. Bonds2

About 1-methyl-3-[[5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]urea

1-methyl-3-[[5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]urea (PubChem CID 166302485) has the molecular formula C7H9F3N4O and a molecular weight of 222.17 g/mol. Its IUPAC name is 1-methyl-3-[[5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]urea.

Molecular Properties

Compound Name1-methyl-3-[[5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]urea
PubChem CID166302485
Molecular FormulaC7H9F3N4O
Molecular Weight222.17 g/mol
Exact Mass222.07
IUPAC Name1-methyl-3-[[5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]urea
SMILESCNC(=O)NCc1cn[nH]c1C(F)(F)F
InChIInChI=1S/C7H9F3N4O/c1-11-6(15)12-2-4-3-13-14-5(4)7(8,9)10/h3H,2H2,1H3,(H,13,14)(H2,11,12,15)
InChIKeyFAAJAVSHDMBHOV-UHFFFAOYSA-N
XLogP0.86
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.17
LogP ≤ 50.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[[5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]urea?
The IUPAC name of 1-methyl-3-[[5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]urea (CID 166302485) is 1-methyl-3-[[5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]urea.
What is the SMILES notation for 1-methyl-3-[[5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]urea?
The canonical SMILES for 1-methyl-3-[[5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]urea is CNC(=O)NCc1cn[nH]c1C(F)(F)F.
What is the InChIKey of 1-methyl-3-[[5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]urea?
The InChIKey is FAAJAVSHDMBHOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F3N4O/c1-11-6(15)12-2-4-3-13-14-5(4)7(8,9)10/h3H,2H2,1H3,(H,13,14)(H2,11,12,15).
What are the key properties of 1-methyl-3-[[5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]urea?
1-methyl-3-[[5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]urea has a molecular weight of 222.17 g/mol, XLogP of 0.86, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[[5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]urea is sourced from PubChem (CID 166302485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).