1-[3-(2-methylcyclopropyl)-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-3-[4-(trifluoromethyl)phenyl]urea

C17H16F6N4O — CID 118715849

IUPAC1-[3-(2-methylcyclopropyl)-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESCC1CC1c1cc(NC(=O)Nc2ccc(C(F)(F)F)cc2)n(CC(F)(F)F)n1
InChIInChI=1S/C17H16F6N4O/c1-9-6-12(9)13-7-14(27(26-13)8-16(18,19)20)25-15(28)24-11-4-2-10(3-5-11)17(21,22)23/h2-5,7,9,12H,6,8H2,1H3,(H2,24,25,28)
InChIKeyTZRXUBZFLCGBEA-UHFFFAOYSA-N
MW406.33 g/mol
LogP5.23
Rot. Bonds4

About 1-[3-(2-methylcyclopropyl)-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-3-[4-(trifluoromethyl)phenyl]urea

1-[3-(2-methylcyclopropyl)-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 118715849) has the molecular formula C17H16F6N4O and a molecular weight of 406.33 g/mol. Its IUPAC name is 1-[3-(2-methylcyclopropyl)-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[3-(2-methylcyclopropyl)-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID118715849
Molecular FormulaC17H16F6N4O
Molecular Weight406.33 g/mol
Exact Mass406.12
IUPAC Name1-[3-(2-methylcyclopropyl)-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESCC1CC1c1cc(NC(=O)Nc2ccc(C(F)(F)F)cc2)n(CC(F)(F)F)n1
InChIInChI=1S/C17H16F6N4O/c1-9-6-12(9)13-7-14(27(26-13)8-16(18,19)20)25-15(28)24-11-4-2-10(3-5-11)17(21,22)23/h2-5,7,9,12H,6,8H2,1H3,(H2,24,25,28)
InChIKeyTZRXUBZFLCGBEA-UHFFFAOYSA-N
XLogP5.23
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.33
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-methylcyclopropyl)-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[3-(2-methylcyclopropyl)-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-3-[4-(trifluoromethyl)phenyl]urea (CID 118715849) is 1-[3-(2-methylcyclopropyl)-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[3-(2-methylcyclopropyl)-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[3-(2-methylcyclopropyl)-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-3-[4-(trifluoromethyl)phenyl]urea is CC1CC1c1cc(NC(=O)Nc2ccc(C(F)(F)F)cc2)n(CC(F)(F)F)n1.
What is the InChIKey of 1-[3-(2-methylcyclopropyl)-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is TZRXUBZFLCGBEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F6N4O/c1-9-6-12(9)13-7-14(27(26-13)8-16(18,19)20)25-15(28)24-11-4-2-10(3-5-11)17(21,22)23/h2-5,7,9,12H,6,8H2,1H3,(H2,24,25,28).
What are the key properties of 1-[3-(2-methylcyclopropyl)-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-3-[4-(trifluoromethyl)phenyl]urea?
1-[3-(2-methylcyclopropyl)-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 406.33 g/mol, XLogP of 5.23, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-methylcyclopropyl)-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 118715849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).