(4-fluorophenyl)-[5-hydroxy-3-(2-methylpropylidene)-5-(trifluoromethyl)pyrazolidin-1-yl]methanone

C15H16F4N2O2 — CID 4256559

IUPAC(4-fluorophenyl)-[5-hydroxy-3-(2-methylpropylidene)-5-(trifluoromethyl)pyrazolidin-1-yl]methanone
SMILESCC(C)C=C1CC(O)(C(F)(F)F)N(C(=O)c2ccc(F)cc2)N1
InChIInChI=1S/C15H16F4N2O2/c1-9(2)7-12-8-14(23,15(17,18)19)21(20-12)13(22)10-3-5-11(16)6-4-10/h3-7,9,20,23H,8H2,1-2H3
InChIKeyDDFHBMJLSFXXFS-UHFFFAOYSA-N
MW332.30 g/mol
LogP2.97
Rot. Bonds2

About (4-fluorophenyl)-[5-hydroxy-3-(2-methylpropylidene)-5-(trifluoromethyl)pyrazolidin-1-yl]methanone

(4-fluorophenyl)-[5-hydroxy-3-(2-methylpropylidene)-5-(trifluoromethyl)pyrazolidin-1-yl]methanone (PubChem CID 4256559) has the molecular formula C15H16F4N2O2 and a molecular weight of 332.30 g/mol. Its IUPAC name is (4-fluorophenyl)-[5-hydroxy-3-(2-methylpropylidene)-5-(trifluoromethyl)pyrazolidin-1-yl]methanone.

Molecular Properties

Compound Name(4-fluorophenyl)-[5-hydroxy-3-(2-methylpropylidene)-5-(trifluoromethyl)pyrazolidin-1-yl]methanone
PubChem CID4256559
Molecular FormulaC15H16F4N2O2
Molecular Weight332.30 g/mol
Exact Mass332.11
IUPAC Name(4-fluorophenyl)-[5-hydroxy-3-(2-methylpropylidene)-5-(trifluoromethyl)pyrazolidin-1-yl]methanone
SMILESCC(C)C=C1CC(O)(C(F)(F)F)N(C(=O)c2ccc(F)cc2)N1
InChIInChI=1S/C15H16F4N2O2/c1-9(2)7-12-8-14(23,15(17,18)19)21(20-12)13(22)10-3-5-11(16)6-4-10/h3-7,9,20,23H,8H2,1-2H3
InChIKeyDDFHBMJLSFXXFS-UHFFFAOYSA-N
XLogP2.97
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.30
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)-[5-hydroxy-3-(2-methylpropylidene)-5-(trifluoromethyl)pyrazolidin-1-yl]methanone?
The IUPAC name of (4-fluorophenyl)-[5-hydroxy-3-(2-methylpropylidene)-5-(trifluoromethyl)pyrazolidin-1-yl]methanone (CID 4256559) is (4-fluorophenyl)-[5-hydroxy-3-(2-methylpropylidene)-5-(trifluoromethyl)pyrazolidin-1-yl]methanone.
What is the SMILES notation for (4-fluorophenyl)-[5-hydroxy-3-(2-methylpropylidene)-5-(trifluoromethyl)pyrazolidin-1-yl]methanone?
The canonical SMILES for (4-fluorophenyl)-[5-hydroxy-3-(2-methylpropylidene)-5-(trifluoromethyl)pyrazolidin-1-yl]methanone is CC(C)C=C1CC(O)(C(F)(F)F)N(C(=O)c2ccc(F)cc2)N1.
What is the InChIKey of (4-fluorophenyl)-[5-hydroxy-3-(2-methylpropylidene)-5-(trifluoromethyl)pyrazolidin-1-yl]methanone?
The InChIKey is DDFHBMJLSFXXFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F4N2O2/c1-9(2)7-12-8-14(23,15(17,18)19)21(20-12)13(22)10-3-5-11(16)6-4-10/h3-7,9,20,23H,8H2,1-2H3.
What are the key properties of (4-fluorophenyl)-[5-hydroxy-3-(2-methylpropylidene)-5-(trifluoromethyl)pyrazolidin-1-yl]methanone?
(4-fluorophenyl)-[5-hydroxy-3-(2-methylpropylidene)-5-(trifluoromethyl)pyrazolidin-1-yl]methanone has a molecular weight of 332.30 g/mol, XLogP of 2.97, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)-[5-hydroxy-3-(2-methylpropylidene)-5-(trifluoromethyl)pyrazolidin-1-yl]methanone is sourced from PubChem (CID 4256559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).