4-[[3-[5-hydroxy-3-methylidene-5-(trifluoromethyl)pyrazolidine-1-carbonyl]phenyl]methoxy]benzonitrile

C20H16F3N3O3 — CID 4748323

IUPAC4-[[3-[5-hydroxy-3-methylidene-5-(trifluoromethyl)pyrazolidine-1-carbonyl]phenyl]methoxy]benzonitrile
SMILESC=C1CC(O)(C(F)(F)F)N(C(=O)c2cccc(COc3ccc(C#N)cc3)c2)N1
InChIInChI=1S/C20H16F3N3O3/c1-13-10-19(28,20(21,22)23)26(25-13)18(27)16-4-2-3-15(9-16)12-29-17-7-5-14(11-24)6-8-17/h2-9,25,28H,1,10,12H2
InChIKeyOWWLHMQUPWKTOQ-UHFFFAOYSA-N
MW403.36 g/mol
LogP3.25
Rot. Bonds4

About 4-[[3-[5-hydroxy-3-methylidene-5-(trifluoromethyl)pyrazolidine-1-carbonyl]phenyl]methoxy]benzonitrile

4-[[3-[5-hydroxy-3-methylidene-5-(trifluoromethyl)pyrazolidine-1-carbonyl]phenyl]methoxy]benzonitrile (PubChem CID 4748323) has the molecular formula C20H16F3N3O3 and a molecular weight of 403.36 g/mol. Its IUPAC name is 4-[[3-[5-hydroxy-3-methylidene-5-(trifluoromethyl)pyrazolidine-1-carbonyl]phenyl]methoxy]benzonitrile.

Molecular Properties

Compound Name4-[[3-[5-hydroxy-3-methylidene-5-(trifluoromethyl)pyrazolidine-1-carbonyl]phenyl]methoxy]benzonitrile
PubChem CID4748323
Molecular FormulaC20H16F3N3O3
Molecular Weight403.36 g/mol
Exact Mass403.11
IUPAC Name4-[[3-[5-hydroxy-3-methylidene-5-(trifluoromethyl)pyrazolidine-1-carbonyl]phenyl]methoxy]benzonitrile
SMILESC=C1CC(O)(C(F)(F)F)N(C(=O)c2cccc(COc3ccc(C#N)cc3)c2)N1
InChIInChI=1S/C20H16F3N3O3/c1-13-10-19(28,20(21,22)23)26(25-13)18(27)16-4-2-3-15(9-16)12-29-17-7-5-14(11-24)6-8-17/h2-9,25,28H,1,10,12H2
InChIKeyOWWLHMQUPWKTOQ-UHFFFAOYSA-N
XLogP3.25
TPSA85.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.36
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[3-[(5R)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carbonyl]phenyl]methoxy]benzonitrile
CID 40646550
4-[[3-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazole-1-carbonyl]phenyl]methoxy]benzonitrile
CID 4766044
4-[[3-(4-hydroxypiperidine-1-carbonyl)phenyl]methoxy]benzonitrile
CID 111425141
[5-[(4-bromophenoxy)methyl]furan-2-yl]-[5-hydroxy-3-methylidene-5-(trifluoromethyl)pyrazolidin-1-yl]methanone
CID 4748354
[5-hydroxy-3-methylidene-5-(trifluoromethyl)pyrazolidin-1-yl]-(3-nitrophenyl)methanone
CID 5084478
4-[[3-(3-methylpyrrolidine-1-carbonyl)phenyl]methoxy]benzonitrile
CID 86957431
[5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-[3-[(4-nitrophenoxy)methyl]phenyl]methanone
CID 17024236
3-[(4-cyanophenoxy)methyl]-N-[(1-hydroxycyclobutyl)methyl]benzamide
CID 111539373
4-[(3-acetylphenyl)methoxy]benzonitrile;diiodovanadium
CID 159145288
4-[1-[3-[(4-cyanophenoxy)methyl]phenyl]ethenyl]-2-(trifluoromethyl)benzonitrile
CID 24899468
3-[(4-phenylphenoxy)methyl]benzoic acid
CID 18707489
3-[(4-cyanophenyl)methoxy]benzamide
CID 18354600

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[5-hydroxy-3-methylidene-5-(trifluoromethyl)pyrazolidine-1-carbonyl]phenyl]methoxy]benzonitrile?
The IUPAC name of 4-[[3-[5-hydroxy-3-methylidene-5-(trifluoromethyl)pyrazolidine-1-carbonyl]phenyl]methoxy]benzonitrile (CID 4748323) is 4-[[3-[5-hydroxy-3-methylidene-5-(trifluoromethyl)pyrazolidine-1-carbonyl]phenyl]methoxy]benzonitrile.
What is the SMILES notation for 4-[[3-[5-hydroxy-3-methylidene-5-(trifluoromethyl)pyrazolidine-1-carbonyl]phenyl]methoxy]benzonitrile?
The canonical SMILES for 4-[[3-[5-hydroxy-3-methylidene-5-(trifluoromethyl)pyrazolidine-1-carbonyl]phenyl]methoxy]benzonitrile is C=C1CC(O)(C(F)(F)F)N(C(=O)c2cccc(COc3ccc(C#N)cc3)c2)N1.
What is the InChIKey of 4-[[3-[5-hydroxy-3-methylidene-5-(trifluoromethyl)pyrazolidine-1-carbonyl]phenyl]methoxy]benzonitrile?
The InChIKey is OWWLHMQUPWKTOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N3O3/c1-13-10-19(28,20(21,22)23)26(25-13)18(27)16-4-2-3-15(9-16)12-29-17-7-5-14(11-24)6-8-17/h2-9,25,28H,1,10,12H2.
What are the key properties of 4-[[3-[5-hydroxy-3-methylidene-5-(trifluoromethyl)pyrazolidine-1-carbonyl]phenyl]methoxy]benzonitrile?
4-[[3-[5-hydroxy-3-methylidene-5-(trifluoromethyl)pyrazolidine-1-carbonyl]phenyl]methoxy]benzonitrile has a molecular weight of 403.36 g/mol, XLogP of 3.25, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[5-hydroxy-3-methylidene-5-(trifluoromethyl)pyrazolidine-1-carbonyl]phenyl]methoxy]benzonitrile is sourced from PubChem (CID 4748323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).