4-[[3-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazole-1-carbonyl]phenyl]methoxy]benzonitrile

C20H15F4N3O3 — CID 4766044

IUPAC4-[[3-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazole-1-carbonyl]phenyl]methoxy]benzonitrile
SMILESN#Cc1ccc(OCc2cccc(C(=O)N3N=C(C(F)F)CC3(O)C(F)F)c2)cc1
InChIInChI=1S/C20H15F4N3O3/c21-17(22)16-9-20(29,19(23)24)27(26-16)18(28)14-3-1-2-13(8-14)11-30-15-6-4-12(10-25)5-7-15/h1-8,17,19,29H,9,11H2
InChIKeyMZHVMNOOSCACKA-UHFFFAOYSA-N
MW421.35 g/mol
LogP3.56
Rot. Bonds6

About 4-[[3-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazole-1-carbonyl]phenyl]methoxy]benzonitrile

4-[[3-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazole-1-carbonyl]phenyl]methoxy]benzonitrile (PubChem CID 4766044) has the molecular formula C20H15F4N3O3 and a molecular weight of 421.35 g/mol. Its IUPAC name is 4-[[3-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazole-1-carbonyl]phenyl]methoxy]benzonitrile.

Molecular Properties

Compound Name4-[[3-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazole-1-carbonyl]phenyl]methoxy]benzonitrile
PubChem CID4766044
Molecular FormulaC20H15F4N3O3
Molecular Weight421.35 g/mol
Exact Mass421.10
IUPAC Name4-[[3-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazole-1-carbonyl]phenyl]methoxy]benzonitrile
SMILESN#Cc1ccc(OCc2cccc(C(=O)N3N=C(C(F)F)CC3(O)C(F)F)c2)cc1
InChIInChI=1S/C20H15F4N3O3/c21-17(22)16-9-20(29,19(23)24)27(26-16)18(28)14-3-1-2-13(8-14)11-30-15-6-4-12(10-25)5-7-15/h1-8,17,19,29H,9,11H2
InChIKeyMZHVMNOOSCACKA-UHFFFAOYSA-N
XLogP3.56
TPSA85.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.35
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[4-(naphthalen-2-yloxymethyl)phenyl]methanone
CID 998866
4-[[3-[(5R)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carbonyl]phenyl]methoxy]benzonitrile
CID 40646550
[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[4-[(3,4-dimethylphenoxy)methyl]phenyl]methanone
CID 4766137
4-[[3-[5-hydroxy-3-methylidene-5-(trifluoromethyl)pyrazolidine-1-carbonyl]phenyl]methoxy]benzonitrile
CID 4748323
[(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[5-[(4-ethoxyphenoxy)methyl]furan-2-yl]methanone
CID 999110
4-[[3-(4-hydroxypiperidine-1-carbonyl)phenyl]methoxy]benzonitrile
CID 111425141
[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(3,4-dimethylphenyl)methanone
CID 4142117
[(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[5-[(4-propylphenoxy)methyl]furan-2-yl]methanone
CID 1000203
4-[[3-(3-methylpyrrolidine-1-carbonyl)phenyl]methoxy]benzonitrile
CID 86957431
3-[(4-cyanophenoxy)methyl]-N-[(1-hydroxycyclobutyl)methyl]benzamide
CID 111539373
[(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-naphthalen-1-ylmethanone
CID 40729524
[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-pyridin-2-ylmethanone
CID 4657057

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazole-1-carbonyl]phenyl]methoxy]benzonitrile?
The IUPAC name of 4-[[3-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazole-1-carbonyl]phenyl]methoxy]benzonitrile (CID 4766044) is 4-[[3-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazole-1-carbonyl]phenyl]methoxy]benzonitrile.
What is the SMILES notation for 4-[[3-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazole-1-carbonyl]phenyl]methoxy]benzonitrile?
The canonical SMILES for 4-[[3-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazole-1-carbonyl]phenyl]methoxy]benzonitrile is N#Cc1ccc(OCc2cccc(C(=O)N3N=C(C(F)F)CC3(O)C(F)F)c2)cc1.
What is the InChIKey of 4-[[3-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazole-1-carbonyl]phenyl]methoxy]benzonitrile?
The InChIKey is MZHVMNOOSCACKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F4N3O3/c21-17(22)16-9-20(29,19(23)24)27(26-16)18(28)14-3-1-2-13(8-14)11-30-15-6-4-12(10-25)5-7-15/h1-8,17,19,29H,9,11H2.
What are the key properties of 4-[[3-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazole-1-carbonyl]phenyl]methoxy]benzonitrile?
4-[[3-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazole-1-carbonyl]phenyl]methoxy]benzonitrile has a molecular weight of 421.35 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazole-1-carbonyl]phenyl]methoxy]benzonitrile is sourced from PubChem (CID 4766044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).