1-(3-fluorophenyl)-3-[3-(2-methylcyclopropyl)-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]urea

C16H16F4N4O — CID 118715850

IUPAC1-(3-fluorophenyl)-3-[3-(2-methylcyclopropyl)-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]urea
SMILESCC1CC1c1cc(NC(=O)Nc2cccc(F)c2)n(CC(F)(F)F)n1
InChIInChI=1S/C16H16F4N4O/c1-9-5-12(9)13-7-14(24(23-13)8-16(18,19)20)22-15(25)21-11-4-2-3-10(17)6-11/h2-4,6-7,9,12H,5,8H2,1H3,(H2,21,22,25)
InChIKeyLKMCYAKQUCOEKN-UHFFFAOYSA-N
MW356.32 g/mol
LogP4.35
Rot. Bonds4

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

1-(3-fluorophenyl)-3-[3-(2-methylcyclopropyl)-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]urea (PubChem CID 118715850) has the molecular formula C16H16F4N4O and a molecular weight of 356.32 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-3-[3-(2-methylcyclopropyl)-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]urea.

Molecular Properties

Compound Name1-(3-fluorophenyl)-3-[3-(2-methylcyclopropyl)-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]urea
PubChem CID118715850
Molecular FormulaC16H16F4N4O
Molecular Weight356.32 g/mol
Exact Mass356.13
IUPAC Name1-(3-fluorophenyl)-3-[3-(2-methylcyclopropyl)-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]urea
SMILESCC1CC1c1cc(NC(=O)Nc2cccc(F)c2)n(CC(F)(F)F)n1
InChIInChI=1S/C16H16F4N4O/c1-9-5-12(9)13-7-14(24(23-13)8-16(18,19)20)22-15(25)21-11-4-2-3-10(17)6-11/h2-4,6-7,9,12H,5,8H2,1H3,(H2,21,22,25)
InChIKeyLKMCYAKQUCOEKN-UHFFFAOYSA-N
XLogP4.35
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.32
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)-3-[3-(2-methylcyclopropyl)-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]urea?
The IUPAC name of 1-(3-fluorophenyl)-3-[3-(2-methylcyclopropyl)-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]urea (CID 118715850) is 1-(3-fluorophenyl)-3-[3-(2-methylcyclopropyl)-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]urea.
What is the SMILES notation for 1-(3-fluorophenyl)-3-[3-(2-methylcyclopropyl)-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]urea?
The canonical SMILES for 1-(3-fluorophenyl)-3-[3-(2-methylcyclopropyl)-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]urea is CC1CC1c1cc(NC(=O)Nc2cccc(F)c2)n(CC(F)(F)F)n1.
What is the InChIKey of 1-(3-fluorophenyl)-3-[3-(2-methylcyclopropyl)-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]urea?
The InChIKey is LKMCYAKQUCOEKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F4N4O/c1-9-5-12(9)13-7-14(24(23-13)8-16(18,19)20)22-15(25)21-11-4-2-3-10(17)6-11/h2-4,6-7,9,12H,5,8H2,1H3,(H2,21,22,25).
What are the key properties of 1-(3-fluorophenyl)-3-[3-(2-methylcyclopropyl)-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]urea?
1-(3-fluorophenyl)-3-[3-(2-methylcyclopropyl)-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]urea has a molecular weight of 356.32 g/mol, XLogP of 4.35, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)-3-[3-(2-methylcyclopropyl)-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]urea is sourced from PubChem (CID 118715850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).