[5-(difluoromethyl)-3-(difluoromethylidene)-5-hydroxypyrazolidin-1-yl]-[5-[(5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-yl]methanone

C21H22F4N2O4 — CID 4748362

IUPAC[5-(difluoromethyl)-3-(difluoromethylidene)-5-hydroxypyrazolidin-1-yl]-[5-[(5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-yl]methanone
SMILESCc1ccc(C(C)C)c(OCc2ccc(C(=O)N3NC(=C(F)F)CC3(O)C(F)F)o2)c1
InChIInChI=1S/C21H22F4N2O4/c1-11(2)14-6-4-12(3)8-17(14)30-10-13-5-7-16(31-13)19(28)27-21(29,20(24)25)9-15(26-27)18(22)23/h4-8,11,20,26,29H,9-10H2,1-3H3
InChIKeyOSOTVRWRZNMUKN-UHFFFAOYSA-N
MW442.41 g/mol
LogP4.70
Rot. Bonds6

About [5-(difluoromethyl)-3-(difluoromethylidene)-5-hydroxypyrazolidin-1-yl]-[5-[(5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-yl]methanone

[5-(difluoromethyl)-3-(difluoromethylidene)-5-hydroxypyrazolidin-1-yl]-[5-[(5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-yl]methanone (PubChem CID 4748362) has the molecular formula C21H22F4N2O4 and a molecular weight of 442.41 g/mol. Its IUPAC name is [5-(difluoromethyl)-3-(difluoromethylidene)-5-hydroxypyrazolidin-1-yl]-[5-[(5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-yl]methanone.

Molecular Properties

Compound Name[5-(difluoromethyl)-3-(difluoromethylidene)-5-hydroxypyrazolidin-1-yl]-[5-[(5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-yl]methanone
PubChem CID4748362
Molecular FormulaC21H22F4N2O4
Molecular Weight442.41 g/mol
Exact Mass442.15
IUPAC Name[5-(difluoromethyl)-3-(difluoromethylidene)-5-hydroxypyrazolidin-1-yl]-[5-[(5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-yl]methanone
SMILESCc1ccc(C(C)C)c(OCc2ccc(C(=O)N3NC(=C(F)F)CC3(O)C(F)F)o2)c1
InChIInChI=1S/C21H22F4N2O4/c1-11(2)14-6-4-12(3)8-17(14)30-10-13-5-7-16(31-13)19(28)27-21(29,20(24)25)9-15(26-27)18(22)23/h4-8,11,20,26,29H,9-10H2,1-3H3
InChIKeyOSOTVRWRZNMUKN-UHFFFAOYSA-N
XLogP4.70
TPSA74.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.41
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[(4-methylphenyl)methyl]piperazin-1-yl]-[5-[(5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-yl]methanone
CID 19297067
5-[(5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-carbonyl chloride
CID 19619566
[5-(difluoromethyl)-3-(difluoromethylidene)-5-hydroxypyrazolidin-1-yl]-[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]methanone
CID 4748546
methyl 2-[[5-[(5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-carbonyl]amino]acetate
CID 19456728
5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-N-[4-(piperidin-1-ylmethyl)phenyl]furan-2-carboxamide
CID 19456697
[3,5-bis(difluoromethyl)-3-hydroxy-1H-pyrazol-2-yl]-[5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-yl]methanone
CID 4748396
N-[4-(difluoromethoxy)-3-ethoxyphenyl]-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-carboxamide
CID 19456761
N-[4-(difluoromethoxy)-2-methylphenyl]-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-carboxamide
CID 19456726
N-[(1,5-dimethylpyrazol-4-yl)methyl]-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-carboxamide
CID 19571696
N-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-N-methyl-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-carboxamide
CID 19450062
N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-N-methyl-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-carboxamide
CID 19460792
[3,5-bis(difluoromethyl)-3-hydroxy-1H-pyrazol-2-yl]-[5-[(3,5-dimethylphenoxy)methyl]furan-2-yl]methanone
CID 4748557

Frequently Asked Questions

What is the IUPAC name of [5-(difluoromethyl)-3-(difluoromethylidene)-5-hydroxypyrazolidin-1-yl]-[5-[(5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-yl]methanone?
The IUPAC name of [5-(difluoromethyl)-3-(difluoromethylidene)-5-hydroxypyrazolidin-1-yl]-[5-[(5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-yl]methanone (CID 4748362) is [5-(difluoromethyl)-3-(difluoromethylidene)-5-hydroxypyrazolidin-1-yl]-[5-[(5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-yl]methanone.
What is the SMILES notation for [5-(difluoromethyl)-3-(difluoromethylidene)-5-hydroxypyrazolidin-1-yl]-[5-[(5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-yl]methanone?
The canonical SMILES for [5-(difluoromethyl)-3-(difluoromethylidene)-5-hydroxypyrazolidin-1-yl]-[5-[(5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-yl]methanone is Cc1ccc(C(C)C)c(OCc2ccc(C(=O)N3NC(=C(F)F)CC3(O)C(F)F)o2)c1.
What is the InChIKey of [5-(difluoromethyl)-3-(difluoromethylidene)-5-hydroxypyrazolidin-1-yl]-[5-[(5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-yl]methanone?
The InChIKey is OSOTVRWRZNMUKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F4N2O4/c1-11(2)14-6-4-12(3)8-17(14)30-10-13-5-7-16(31-13)19(28)27-21(29,20(24)25)9-15(26-27)18(22)23/h4-8,11,20,26,29H,9-10H2,1-3H3.
What are the key properties of [5-(difluoromethyl)-3-(difluoromethylidene)-5-hydroxypyrazolidin-1-yl]-[5-[(5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-yl]methanone?
[5-(difluoromethyl)-3-(difluoromethylidene)-5-hydroxypyrazolidin-1-yl]-[5-[(5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-yl]methanone has a molecular weight of 442.41 g/mol, XLogP of 4.70, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(difluoromethyl)-3-(difluoromethylidene)-5-hydroxypyrazolidin-1-yl]-[5-[(5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-yl]methanone is sourced from PubChem (CID 4748362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).