4-[[3-[(5R)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carbonyl]phenyl]methoxy]benzonitrile

C19H14F3N3O3 — CID 40646550

IUPAC4-[[3-[(5R)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carbonyl]phenyl]methoxy]benzonitrile
SMILESN#Cc1ccc(OCc2cccc(C(=O)N3N=CC[C@@]3(O)C(F)(F)F)c2)cc1
InChIInChI=1S/C19H14F3N3O3/c20-19(21,22)18(27)8-9-24-25(18)17(26)15-3-1-2-14(10-15)12-28-16-6-4-13(11-23)5-7-16/h1-7,9-10,27H,8,12H2/t18-/m1/s1
InChIKeyRICNOGVUDKCODK-GOSISDBHSA-N
MW389.33 g/mol
LogP3.22
Rot. Bonds4

About 4-[[3-[(5R)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carbonyl]phenyl]methoxy]benzonitrile

4-[[3-[(5R)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carbonyl]phenyl]methoxy]benzonitrile (PubChem CID 40646550) has the molecular formula C19H14F3N3O3 and a molecular weight of 389.33 g/mol. Its IUPAC name is 4-[[3-[(5R)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carbonyl]phenyl]methoxy]benzonitrile.

Molecular Properties

Compound Name4-[[3-[(5R)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carbonyl]phenyl]methoxy]benzonitrile
PubChem CID40646550
Molecular FormulaC19H14F3N3O3
Molecular Weight389.33 g/mol
Exact Mass389.10
IUPAC Name4-[[3-[(5R)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carbonyl]phenyl]methoxy]benzonitrile
SMILESN#Cc1ccc(OCc2cccc(C(=O)N3N=CC[C@@]3(O)C(F)(F)F)c2)cc1
InChIInChI=1S/C19H14F3N3O3/c20-19(21,22)18(27)8-9-24-25(18)17(26)15-3-1-2-14(10-15)12-28-16-6-4-13(11-23)5-7-16/h1-7,9-10,27H,8,12H2/t18-/m1/s1
InChIKeyRICNOGVUDKCODK-GOSISDBHSA-N
XLogP3.22
TPSA85.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.33
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-[3-[(4-nitrophenoxy)methyl]phenyl]methanone
CID 17024236
4-[[3-[5-hydroxy-3-methylidene-5-(trifluoromethyl)pyrazolidine-1-carbonyl]phenyl]methoxy]benzonitrile
CID 4748323
[(5S)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-[3-[(2-methoxyphenoxy)methyl]phenyl]methanone
CID 40621733
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
4-[[3-(3-methylpyrrolidine-1-carbonyl)phenyl]methoxy]benzonitrile
CID 86957431
[5-[(4-chlorophenoxy)methyl]furan-2-yl]-[(5S)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 40646629
[5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-[5-[(3-methylphenoxy)methyl]furan-2-yl]methanone
CID 19585094
3-[(4-cyanophenoxy)methyl]-N-[(1-hydroxycyclobutyl)methyl]benzamide
CID 111539373
4-[(3-acetylphenyl)methoxy]benzonitrile;diiodovanadium
CID 159145288
[5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-pyridin-4-ylmethanone
CID 4135977
[5-[(4-chloro-3-methylphenoxy)methyl]furan-2-yl]-[5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 17023625

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[(5R)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carbonyl]phenyl]methoxy]benzonitrile?
The IUPAC name of 4-[[3-[(5R)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carbonyl]phenyl]methoxy]benzonitrile (CID 40646550) is 4-[[3-[(5R)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carbonyl]phenyl]methoxy]benzonitrile.
What is the SMILES notation for 4-[[3-[(5R)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carbonyl]phenyl]methoxy]benzonitrile?
The canonical SMILES for 4-[[3-[(5R)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carbonyl]phenyl]methoxy]benzonitrile is N#Cc1ccc(OCc2cccc(C(=O)N3N=CC[C@@]3(O)C(F)(F)F)c2)cc1.
What is the InChIKey of 4-[[3-[(5R)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carbonyl]phenyl]methoxy]benzonitrile?
The InChIKey is RICNOGVUDKCODK-GOSISDBHSA-N. The full InChI is InChI=1S/C19H14F3N3O3/c20-19(21,22)18(27)8-9-24-25(18)17(26)15-3-1-2-14(10-15)12-28-16-6-4-13(11-23)5-7-16/h1-7,9-10,27H,8,12H2/t18-/m1/s1.
What are the key properties of 4-[[3-[(5R)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carbonyl]phenyl]methoxy]benzonitrile?
4-[[3-[(5R)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carbonyl]phenyl]methoxy]benzonitrile has a molecular weight of 389.33 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[(5R)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carbonyl]phenyl]methoxy]benzonitrile is sourced from PubChem (CID 40646550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).