[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[4-[(3,4-dimethylphenoxy)methyl]phenyl]methanone

C21H20F4N2O3 — CID 4766137

IUPAC[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[4-[(3,4-dimethylphenoxy)methyl]phenyl]methanone
SMILESCc1ccc(OCc2ccc(C(=O)N3N=C(C(F)F)CC3(O)C(F)F)cc2)cc1C
InChIInChI=1S/C21H20F4N2O3/c1-12-3-8-16(9-13(12)2)30-11-14-4-6-15(7-5-14)19(28)27-21(29,20(24)25)10-17(26-27)18(22)23/h3-9,18,20,29H,10-11H2,1-2H3
InChIKeyFEXRBDQXZTVCJN-UHFFFAOYSA-N
MW424.39 g/mol
LogP4.30
Rot. Bonds6

About [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[4-[(3,4-dimethylphenoxy)methyl]phenyl]methanone

[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[4-[(3,4-dimethylphenoxy)methyl]phenyl]methanone (PubChem CID 4766137) has the molecular formula C21H20F4N2O3 and a molecular weight of 424.39 g/mol. Its IUPAC name is [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[4-[(3,4-dimethylphenoxy)methyl]phenyl]methanone.

Molecular Properties

Compound Name[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[4-[(3,4-dimethylphenoxy)methyl]phenyl]methanone
PubChem CID4766137
Molecular FormulaC21H20F4N2O3
Molecular Weight424.39 g/mol
Exact Mass424.14
IUPAC Name[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[4-[(3,4-dimethylphenoxy)methyl]phenyl]methanone
SMILESCc1ccc(OCc2ccc(C(=O)N3N=C(C(F)F)CC3(O)C(F)F)cc2)cc1C
InChIInChI=1S/C21H20F4N2O3/c1-12-3-8-16(9-13(12)2)30-11-14-4-6-15(7-5-14)19(28)27-21(29,20(24)25)10-17(26-27)18(22)23/h3-9,18,20,29H,10-11H2,1-2H3
InChIKeyFEXRBDQXZTVCJN-UHFFFAOYSA-N
XLogP4.30
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.39
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[4-[(3,4-dimethylphenoxy)methyl]phenyl]methanone with MolForge

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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
[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]-(3-ethoxyphenyl)methanone
CID 40607206
[(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[5-[(4-ethoxyphenoxy)methyl]furan-2-yl]methanone
CID 999110
[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(4-bromophenyl)methanone
CID 4119354
[(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[5-[(4-propylphenoxy)methyl]furan-2-yl]methanone
CID 1000203
[(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(5-ethylthiophen-3-yl)methanone
CID 27516207
[4-[(3,4-dimethylphenoxy)methyl]phenyl]-morpholin-4-ylmethanone
CID 894880
[(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(2,4,5-trimethoxyphenyl)methanone
CID 40619085
4-[(3,4-dimethylphenoxy)methyl]benzoate
CID 4053070
1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(3,4-diethoxyphenyl)ethanone
CID 4061425
1-[(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(3,4-diethoxyphenyl)ethanone
CID 998702

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[4-[(3,4-dimethylphenoxy)methyl]phenyl]methanone?
The IUPAC name of [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[4-[(3,4-dimethylphenoxy)methyl]phenyl]methanone (CID 4766137) is [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[4-[(3,4-dimethylphenoxy)methyl]phenyl]methanone.
What is the SMILES notation for [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[4-[(3,4-dimethylphenoxy)methyl]phenyl]methanone?
The canonical SMILES for [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[4-[(3,4-dimethylphenoxy)methyl]phenyl]methanone is Cc1ccc(OCc2ccc(C(=O)N3N=C(C(F)F)CC3(O)C(F)F)cc2)cc1C.
What is the InChIKey of [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[4-[(3,4-dimethylphenoxy)methyl]phenyl]methanone?
The InChIKey is FEXRBDQXZTVCJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F4N2O3/c1-12-3-8-16(9-13(12)2)30-11-14-4-6-15(7-5-14)19(28)27-21(29,20(24)25)10-17(26-27)18(22)23/h3-9,18,20,29H,10-11H2,1-2H3.
What are the key properties of [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[4-[(3,4-dimethylphenoxy)methyl]phenyl]methanone?
[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[4-[(3,4-dimethylphenoxy)methyl]phenyl]methanone has a molecular weight of 424.39 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[4-[(3,4-dimethylphenoxy)methyl]phenyl]methanone is sourced from PubChem (CID 4766137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).