[3,5-bis(difluoromethyl)-3-hydroxy-1H-pyrazol-2-yl]-[5-[(3,5-dimethylphenoxy)methyl]furan-2-yl]methanone

C19H18F4N2O4 — CID 4748557

IUPAC[3,5-bis(difluoromethyl)-3-hydroxy-1H-pyrazol-2-yl]-[5-[(3,5-dimethylphenoxy)methyl]furan-2-yl]methanone
SMILESCc1cc(C)cc(OCc2ccc(C(=O)N3NC(C(F)F)=CC3(O)C(F)F)o2)c1
InChIInChI=1S/C19H18F4N2O4/c1-10-5-11(2)7-13(6-10)28-9-12-3-4-15(29-12)17(26)25-19(27,18(22)23)8-14(24-25)16(20)21/h3-8,16,18,24,27H,9H2,1-2H3
InChIKeyKFVQOZWHMJXNHC-UHFFFAOYSA-N
MW414.36 g/mol
LogP3.54
Rot. Bonds6

About [3,5-bis(difluoromethyl)-3-hydroxy-1H-pyrazol-2-yl]-[5-[(3,5-dimethylphenoxy)methyl]furan-2-yl]methanone

[3,5-bis(difluoromethyl)-3-hydroxy-1H-pyrazol-2-yl]-[5-[(3,5-dimethylphenoxy)methyl]furan-2-yl]methanone (PubChem CID 4748557) has the molecular formula C19H18F4N2O4 and a molecular weight of 414.36 g/mol. Its IUPAC name is [3,5-bis(difluoromethyl)-3-hydroxy-1H-pyrazol-2-yl]-[5-[(3,5-dimethylphenoxy)methyl]furan-2-yl]methanone.

Molecular Properties

Compound Name[3,5-bis(difluoromethyl)-3-hydroxy-1H-pyrazol-2-yl]-[5-[(3,5-dimethylphenoxy)methyl]furan-2-yl]methanone
PubChem CID4748557
Molecular FormulaC19H18F4N2O4
Molecular Weight414.36 g/mol
Exact Mass414.12
IUPAC Name[3,5-bis(difluoromethyl)-3-hydroxy-1H-pyrazol-2-yl]-[5-[(3,5-dimethylphenoxy)methyl]furan-2-yl]methanone
SMILESCc1cc(C)cc(OCc2ccc(C(=O)N3NC(C(F)F)=CC3(O)C(F)F)o2)c1
InChIInChI=1S/C19H18F4N2O4/c1-10-5-11(2)7-13(6-10)28-9-12-3-4-15(29-12)17(26)25-19(27,18(22)23)8-14(24-25)16(20)21/h3-8,16,18,24,27H,9H2,1-2H3
InChIKeyKFVQOZWHMJXNHC-UHFFFAOYSA-N
XLogP3.54
TPSA74.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.36
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[3,5-bis(difluoromethyl)-3-hydroxy-1H-pyrazol-2-yl]-[5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-yl]methanone
CID 4748396
5-[(3,5-dimethylphenoxy)methyl]furan-2-carboxylic acid
CID 725878
5-[(3,5-dimethylphenoxy)methyl]-N-ethylfuran-2-carboxamide
CID 19463410
[5-(difluoromethyl)-3-(difluoromethylidene)-5-hydroxypyrazolidin-1-yl]-[5-[(5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-yl]methanone
CID 4748362
[(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[5-[(4-ethoxyphenoxy)methyl]furan-2-yl]methanone
CID 999110
5-[(3,5-dimethylphenoxy)methyl]-N-(2-methoxyethyl)furan-2-carboxamide
CID 19463380
N-(4-acetamidophenyl)-5-[(3,5-dimethylphenoxy)methyl]furan-2-carboxamide
CID 19463236
[(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[5-[(4-propylphenoxy)methyl]furan-2-yl]methanone
CID 1000203
5-[(3,5-dimethylphenoxy)methyl]-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-methylfuran-2-carboxamide
CID 19453938
[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-[5-[(3,5-dimethylphenoxy)methyl]furan-2-yl]methanone
CID 19294853
5-[(3,5-dimethylphenoxy)methyl]-N-hexylfuran-2-carboxamide
CID 19463237
[5-[(3,5-dimethylphenoxy)methyl]furan-2-yl]-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]methanone
CID 19585382

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(difluoromethyl)-3-hydroxy-1H-pyrazol-2-yl]-[5-[(3,5-dimethylphenoxy)methyl]furan-2-yl]methanone?
The IUPAC name of [3,5-bis(difluoromethyl)-3-hydroxy-1H-pyrazol-2-yl]-[5-[(3,5-dimethylphenoxy)methyl]furan-2-yl]methanone (CID 4748557) is [3,5-bis(difluoromethyl)-3-hydroxy-1H-pyrazol-2-yl]-[5-[(3,5-dimethylphenoxy)methyl]furan-2-yl]methanone.
What is the SMILES notation for [3,5-bis(difluoromethyl)-3-hydroxy-1H-pyrazol-2-yl]-[5-[(3,5-dimethylphenoxy)methyl]furan-2-yl]methanone?
The canonical SMILES for [3,5-bis(difluoromethyl)-3-hydroxy-1H-pyrazol-2-yl]-[5-[(3,5-dimethylphenoxy)methyl]furan-2-yl]methanone is Cc1cc(C)cc(OCc2ccc(C(=O)N3NC(C(F)F)=CC3(O)C(F)F)o2)c1.
What is the InChIKey of [3,5-bis(difluoromethyl)-3-hydroxy-1H-pyrazol-2-yl]-[5-[(3,5-dimethylphenoxy)methyl]furan-2-yl]methanone?
The InChIKey is KFVQOZWHMJXNHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F4N2O4/c1-10-5-11(2)7-13(6-10)28-9-12-3-4-15(29-12)17(26)25-19(27,18(22)23)8-14(24-25)16(20)21/h3-8,16,18,24,27H,9H2,1-2H3.
What are the key properties of [3,5-bis(difluoromethyl)-3-hydroxy-1H-pyrazol-2-yl]-[5-[(3,5-dimethylphenoxy)methyl]furan-2-yl]methanone?
[3,5-bis(difluoromethyl)-3-hydroxy-1H-pyrazol-2-yl]-[5-[(3,5-dimethylphenoxy)methyl]furan-2-yl]methanone has a molecular weight of 414.36 g/mol, XLogP of 3.54, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(difluoromethyl)-3-hydroxy-1H-pyrazol-2-yl]-[5-[(3,5-dimethylphenoxy)methyl]furan-2-yl]methanone is sourced from PubChem (CID 4748557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).