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

C13H12ClF3N2O2 — CID 5129504

IUPAC(3-chlorophenyl)-[3-ethylidene-5-hydroxy-5-(trifluoromethyl)pyrazolidin-1-yl]methanone
SMILESCC=C1CC(O)(C(F)(F)F)N(C(=O)c2cccc(Cl)c2)N1
InChIInChI=1S/C13H12ClF3N2O2/c1-2-10-7-12(21,13(15,16)17)19(18-10)11(20)8-4-3-5-9(14)6-8/h2-6,18,21H,7H2,1H3
InChIKeyUUOFCASFDNLFDU-UHFFFAOYSA-N
MW320.70 g/mol
LogP2.85
Rot. Bonds1

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

(3-chlorophenyl)-[3-ethylidene-5-hydroxy-5-(trifluoromethyl)pyrazolidin-1-yl]methanone (PubChem CID 5129504) has the molecular formula C13H12ClF3N2O2 and a molecular weight of 320.70 g/mol. Its IUPAC name is (3-chlorophenyl)-[3-ethylidene-5-hydroxy-5-(trifluoromethyl)pyrazolidin-1-yl]methanone.

Molecular Properties

Compound Name(3-chlorophenyl)-[3-ethylidene-5-hydroxy-5-(trifluoromethyl)pyrazolidin-1-yl]methanone
PubChem CID5129504
Molecular FormulaC13H12ClF3N2O2
Molecular Weight320.70 g/mol
Exact Mass320.05
IUPAC Name(3-chlorophenyl)-[3-ethylidene-5-hydroxy-5-(trifluoromethyl)pyrazolidin-1-yl]methanone
SMILESCC=C1CC(O)(C(F)(F)F)N(C(=O)c2cccc(Cl)c2)N1
InChIInChI=1S/C13H12ClF3N2O2/c1-2-10-7-12(21,13(15,16)17)19(18-10)11(20)8-4-3-5-9(14)6-8/h2-6,18,21H,7H2,1H3
InChIKeyUUOFCASFDNLFDU-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

(3-chlorophenyl)-[5-(difluoromethyl)-3-(difluoromethylidene)-5-hydroxypyrazolidin-1-yl]methanone
CID 5018175
[5-hydroxy-3-methylidene-5-(trifluoromethyl)pyrazolidin-1-yl]-(3-nitrophenyl)methanone
CID 5084478
1-[(E)-but-2-en-2-yl]-3-chlorobenzene
CID 20717800
(1-ethyl-2-methylbenzimidazol-5-yl)-[(3Z,5S)-5-hydroxy-3-(2-methoxyethylidene)-5-(trifluoromethyl)pyrazolidin-1-yl]methanone
CID 2314208
(3-chlorophenyl)-(3-hydroxyazetidin-1-yl)methanone
CID 63106751
1-(3-chlorobenzoyl)-4-methylpiperidine-2-carboxylic acid
CID 114421672
1,2-bis(3-chlorobenzoyl)-4,4-diethylpyrazolidine-3,5-dione
CID 10252274
[1-(3-chlorobenzoyl)-3,3-diethylpiperazin-2-yl] 2,2,2-trifluoroacetate
CID 140610120
(3-chlorophenyl)-(2,5-dimethylpiperazin-1-yl)methanone
CID 64980085
tert-butyl formate;(3-chlorophenyl)-piperazin-1-ylmethanone
CID 174747134
N-[(4S)-1-butyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-4-yl]-3-chlorobenzamide
CID 7236136
tetrakis(3-chlorobenzoic acid);bis(rhodium)
CID 11967271

Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)-[3-ethylidene-5-hydroxy-5-(trifluoromethyl)pyrazolidin-1-yl]methanone?
The IUPAC name of (3-chlorophenyl)-[3-ethylidene-5-hydroxy-5-(trifluoromethyl)pyrazolidin-1-yl]methanone (CID 5129504) is (3-chlorophenyl)-[3-ethylidene-5-hydroxy-5-(trifluoromethyl)pyrazolidin-1-yl]methanone.
What is the SMILES notation for (3-chlorophenyl)-[3-ethylidene-5-hydroxy-5-(trifluoromethyl)pyrazolidin-1-yl]methanone?
The canonical SMILES for (3-chlorophenyl)-[3-ethylidene-5-hydroxy-5-(trifluoromethyl)pyrazolidin-1-yl]methanone is CC=C1CC(O)(C(F)(F)F)N(C(=O)c2cccc(Cl)c2)N1.
What is the InChIKey of (3-chlorophenyl)-[3-ethylidene-5-hydroxy-5-(trifluoromethyl)pyrazolidin-1-yl]methanone?
The InChIKey is UUOFCASFDNLFDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClF3N2O2/c1-2-10-7-12(21,13(15,16)17)19(18-10)11(20)8-4-3-5-9(14)6-8/h2-6,18,21H,7H2,1H3.
What are the key properties of (3-chlorophenyl)-[3-ethylidene-5-hydroxy-5-(trifluoromethyl)pyrazolidin-1-yl]methanone?
(3-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 (3-chlorophenyl)-[3-ethylidene-5-hydroxy-5-(trifluoromethyl)pyrazolidin-1-yl]methanone is sourced from PubChem (CID 5129504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).