(4-chlorophenyl)-[3-ethylidene-5-hydroxy-5-(trifluoromethyl)pyrazolidin-1-yl]methanone

C13H12ClF3N2O2 — CID 5079553

IUPAC(4-chlorophenyl)-[3-ethylidene-5-hydroxy-5-(trifluoromethyl)pyrazolidin-1-yl]methanone
SMILESCC=C1CC(O)(C(F)(F)F)N(C(=O)c2ccc(Cl)cc2)N1
InChIInChI=1S/C13H12ClF3N2O2/c1-2-10-7-12(21,13(15,16)17)19(18-10)11(20)8-3-5-9(14)6-4-8/h2-6,18,21H,7H2,1H3
InChIKeyFDPXIWWATRQZHQ-UHFFFAOYSA-N
MW320.70 g/mol
LogP2.85
Rot. Bonds1

About (4-chlorophenyl)-[3-ethylidene-5-hydroxy-5-(trifluoromethyl)pyrazolidin-1-yl]methanone

(4-chlorophenyl)-[3-ethylidene-5-hydroxy-5-(trifluoromethyl)pyrazolidin-1-yl]methanone (PubChem CID 5079553) has the molecular formula C13H12ClF3N2O2 and a molecular weight of 320.70 g/mol. Its IUPAC name is (4-chlorophenyl)-[3-ethylidene-5-hydroxy-5-(trifluoromethyl)pyrazolidin-1-yl]methanone.

Molecular Properties

Compound Name(4-chlorophenyl)-[3-ethylidene-5-hydroxy-5-(trifluoromethyl)pyrazolidin-1-yl]methanone
PubChem CID5079553
Molecular FormulaC13H12ClF3N2O2
Molecular Weight320.70 g/mol
Exact Mass320.05
IUPAC Name(4-chlorophenyl)-[3-ethylidene-5-hydroxy-5-(trifluoromethyl)pyrazolidin-1-yl]methanone
SMILESCC=C1CC(O)(C(F)(F)F)N(C(=O)c2ccc(Cl)cc2)N1
InChIInChI=1S/C13H12ClF3N2O2/c1-2-10-7-12(21,13(15,16)17)19(18-10)11(20)8-3-5-9(14)6-4-8/h2-6,18,21H,7H2,1H3
InChIKeyFDPXIWWATRQZHQ-UHFFFAOYSA-N
XLogP2.85
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.70
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-N'-[2-(trifluoroacetyl)cyclopent-1-en-1-yl]benzohydrazide
CID 3147001
4-chloro-N-(4-cyano-3-ethyl-2-methylidene-5-oxopyrrol-1-yl)benzamide
CID 52949841
4-chloro-N-[2,2,2-trifluoro-1-(5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)-1-(trifluoromethyl)ethyl]benzamide
CID 171981833
4-chloro-N-(4,4,4-trifluoro-2-methylbutan-2-yl)benzohydrazide
CID 140354300
[(3S)-5-butyl-3-hydroxy-3-(trifluoromethyl)-1H-pyrazol-2-yl]-(3-chlorophenyl)methanone
CID 1726857
[(3R)-5-butyl-3-hydroxy-3-(trifluoromethyl)-1H-pyrazol-2-yl]-(3-chlorophenyl)methanone
CID 1726858
(4-chlorophenyl)-[(3S)-3-hydroxy-5-phenyl-3-(trifluoromethyl)-1H-pyrazol-2-yl]methanone
CID 1897403
(4-chlorophenyl)-[(3R)-3-hydroxy-5-phenyl-3-(trifluoromethyl)-1H-pyrazol-2-yl]methanone
CID 1897404
[(3S)-5-(4-chlorophenyl)-3-hydroxy-3-(trifluoromethyl)-1H-pyrazol-2-yl]-phenylmethanone
CID 1900357
[(3R)-5-(4-chlorophenyl)-3-hydroxy-3-(trifluoromethyl)-1H-pyrazol-2-yl]-phenylmethanone
CID 1900358
4-chloro-N'-[(5R)-5-(2,2,2-trifluoroacetyl)cyclopenten-1-yl]benzohydrazide
CID 1912362
(3-chlorophenyl)-[(3S)-3-hydroxy-5-phenyl-3-(trifluoromethyl)-1H-pyrazol-2-yl]methanone
CID 1915693

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-[3-ethylidene-5-hydroxy-5-(trifluoromethyl)pyrazolidin-1-yl]methanone?
The IUPAC name of (4-chlorophenyl)-[3-ethylidene-5-hydroxy-5-(trifluoromethyl)pyrazolidin-1-yl]methanone (CID 5079553) is (4-chlorophenyl)-[3-ethylidene-5-hydroxy-5-(trifluoromethyl)pyrazolidin-1-yl]methanone.
What is the SMILES notation for (4-chlorophenyl)-[3-ethylidene-5-hydroxy-5-(trifluoromethyl)pyrazolidin-1-yl]methanone?
The canonical SMILES for (4-chlorophenyl)-[3-ethylidene-5-hydroxy-5-(trifluoromethyl)pyrazolidin-1-yl]methanone is CC=C1CC(O)(C(F)(F)F)N(C(=O)c2ccc(Cl)cc2)N1.
What is the InChIKey of (4-chlorophenyl)-[3-ethylidene-5-hydroxy-5-(trifluoromethyl)pyrazolidin-1-yl]methanone?
The InChIKey is FDPXIWWATRQZHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClF3N2O2/c1-2-10-7-12(21,13(15,16)17)19(18-10)11(20)8-3-5-9(14)6-4-8/h2-6,18,21H,7H2,1H3.
What are the key properties of (4-chlorophenyl)-[3-ethylidene-5-hydroxy-5-(trifluoromethyl)pyrazolidin-1-yl]methanone?
(4-chlorophenyl)-[3-ethylidene-5-hydroxy-5-(trifluoromethyl)pyrazolidin-1-yl]methanone has a molecular weight of 320.70 g/mol, XLogP of 2.85, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-[3-ethylidene-5-hydroxy-5-(trifluoromethyl)pyrazolidin-1-yl]methanone is sourced from PubChem (CID 5079553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).