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

C6H7F3N4O — CID 69096371

IUPAC1-methyl-1-(1H-pyrazol-5-yl)-3-(trifluoromethyl)urea
SMILESCN(C(=O)NC(F)(F)F)c1ccn[nH]1
InChIInChI=1S/C6H7F3N4O/c1-13(4-2-3-10-12-4)5(14)11-6(7,8)9/h2-3H,1H3,(H,10,12)(H,11,14)
InChIKeyKFBZKFPSEFLLKT-UHFFFAOYSA-N
MW208.14 g/mol
LogP1.08
Rot. Bonds1

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

1-methyl-1-(1H-pyrazol-5-yl)-3-(trifluoromethyl)urea (PubChem CID 69096371) has the molecular formula C6H7F3N4O and a molecular weight of 208.14 g/mol. Its IUPAC name is 1-methyl-1-(1H-pyrazol-5-yl)-3-(trifluoromethyl)urea.

Molecular Properties

Compound Name1-methyl-1-(1H-pyrazol-5-yl)-3-(trifluoromethyl)urea
PubChem CID69096371
Molecular FormulaC6H7F3N4O
Molecular Weight208.14 g/mol
Exact Mass208.06
IUPAC Name1-methyl-1-(1H-pyrazol-5-yl)-3-(trifluoromethyl)urea
SMILESCN(C(=O)NC(F)(F)F)c1ccn[nH]1
InChIInChI=1S/C6H7F3N4O/c1-13(4-2-3-10-12-4)5(14)11-6(7,8)9/h2-3H,1H3,(H,10,12)(H,11,14)
InChIKeyKFBZKFPSEFLLKT-UHFFFAOYSA-N
XLogP1.08
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.14
LogP ≤ 51.08
H-Bond Donors ≤ 52
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-methyl-1-(1H-pyrazol-5-yl)-3-(trifluoromethyl)urea?
The IUPAC name of 1-methyl-1-(1H-pyrazol-5-yl)-3-(trifluoromethyl)urea (CID 69096371) is 1-methyl-1-(1H-pyrazol-5-yl)-3-(trifluoromethyl)urea.
What is the SMILES notation for 1-methyl-1-(1H-pyrazol-5-yl)-3-(trifluoromethyl)urea?
The canonical SMILES for 1-methyl-1-(1H-pyrazol-5-yl)-3-(trifluoromethyl)urea is CN(C(=O)NC(F)(F)F)c1ccn[nH]1.
What is the InChIKey of 1-methyl-1-(1H-pyrazol-5-yl)-3-(trifluoromethyl)urea?
The InChIKey is KFBZKFPSEFLLKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F3N4O/c1-13(4-2-3-10-12-4)5(14)11-6(7,8)9/h2-3H,1H3,(H,10,12)(H,11,14).
What are the key properties of 1-methyl-1-(1H-pyrazol-5-yl)-3-(trifluoromethyl)urea?
1-methyl-1-(1H-pyrazol-5-yl)-3-(trifluoromethyl)urea has a molecular weight of 208.14 g/mol, XLogP of 1.08, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-(1H-pyrazol-5-yl)-3-(trifluoromethyl)urea is sourced from PubChem (CID 69096371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).