[5-(difluoromethyl)-3-(difluoromethylidene)-5-hydroxypyrazolidin-1-yl]-[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]methanone

C16H15F4N5O5 — CID 4748546

IUPAC[5-(difluoromethyl)-3-(difluoromethylidene)-5-hydroxypyrazolidin-1-yl]-[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]methanone
SMILESCc1nn(Cc2ccc(C(=O)N3NC(=C(F)F)CC3(O)C(F)F)o2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C16H15F4N5O5/c1-7-12(25(28)29)8(2)23(21-7)6-9-3-4-11(30-9)14(26)24-16(27,15(19)20)5-10(22-24)13(17)18/h3-4,15,22,27H,5-6H2,1-2H3
InChIKeyODXXETWLLGIPFB-UHFFFAOYSA-N
MW433.32 g/mol
LogP2.46
Rot. Bonds5

About [5-(difluoromethyl)-3-(difluoromethylidene)-5-hydroxypyrazolidin-1-yl]-[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]methanone

[5-(difluoromethyl)-3-(difluoromethylidene)-5-hydroxypyrazolidin-1-yl]-[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]methanone (PubChem CID 4748546) has the molecular formula C16H15F4N5O5 and a molecular weight of 433.32 g/mol. Its IUPAC name is [5-(difluoromethyl)-3-(difluoromethylidene)-5-hydroxypyrazolidin-1-yl]-[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]methanone.

Molecular Properties

Compound Name[5-(difluoromethyl)-3-(difluoromethylidene)-5-hydroxypyrazolidin-1-yl]-[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]methanone
PubChem CID4748546
Molecular FormulaC16H15F4N5O5
Molecular Weight433.32 g/mol
Exact Mass433.10
IUPAC Name[5-(difluoromethyl)-3-(difluoromethylidene)-5-hydroxypyrazolidin-1-yl]-[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]methanone
SMILESCc1nn(Cc2ccc(C(=O)N3NC(=C(F)F)CC3(O)C(F)F)o2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C16H15F4N5O5/c1-7-12(25(28)29)8(2)23(21-7)6-9-3-4-11(30-9)14(26)24-16(27,15(19)20)5-10(22-24)13(17)18/h3-4,15,22,27H,5-6H2,1-2H3
InChIKeyODXXETWLLGIPFB-UHFFFAOYSA-N
XLogP2.46
TPSA126.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.32
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]-pyrrolidin-1-ylmethanone
CID 5077587
[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]-pyrazol-1-ylmethanone
CID 4770577
[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]-(3,5-dimethylpyrazol-1-yl)methanone
CID 4769389
[5-(difluoromethyl)-3-(difluoromethylidene)-5-hydroxypyrazolidin-1-yl]-[5-[(5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-yl]methanone
CID 4748362
5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)furan-2-carboxamide
CID 4774266
2-amino-3-[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]propanoic acid
CID 170879803
N-(1-adamantylmethyl)-5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
CID 17020933
ethyl 2-amino-3-[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]propanoate
CID 170885457
5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-carbaldehyde
CID 4248060
(E)-3-[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]-1-(4-fluorophenyl)prop-2-en-1-one
CID 19551189
1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methylpropan-1-one
CID 19519017
[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-[(5R)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 998327

Frequently Asked Questions

What is the IUPAC name of [5-(difluoromethyl)-3-(difluoromethylidene)-5-hydroxypyrazolidin-1-yl]-[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]methanone?
The IUPAC name of [5-(difluoromethyl)-3-(difluoromethylidene)-5-hydroxypyrazolidin-1-yl]-[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]methanone (CID 4748546) is [5-(difluoromethyl)-3-(difluoromethylidene)-5-hydroxypyrazolidin-1-yl]-[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]methanone.
What is the SMILES notation for [5-(difluoromethyl)-3-(difluoromethylidene)-5-hydroxypyrazolidin-1-yl]-[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]methanone?
The canonical SMILES for [5-(difluoromethyl)-3-(difluoromethylidene)-5-hydroxypyrazolidin-1-yl]-[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]methanone is Cc1nn(Cc2ccc(C(=O)N3NC(=C(F)F)CC3(O)C(F)F)o2)c(C)c1[N+](=O)[O-].
What is the InChIKey of [5-(difluoromethyl)-3-(difluoromethylidene)-5-hydroxypyrazolidin-1-yl]-[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]methanone?
The InChIKey is ODXXETWLLGIPFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F4N5O5/c1-7-12(25(28)29)8(2)23(21-7)6-9-3-4-11(30-9)14(26)24-16(27,15(19)20)5-10(22-24)13(17)18/h3-4,15,22,27H,5-6H2,1-2H3.
What are the key properties of [5-(difluoromethyl)-3-(difluoromethylidene)-5-hydroxypyrazolidin-1-yl]-[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]methanone?
[5-(difluoromethyl)-3-(difluoromethylidene)-5-hydroxypyrazolidin-1-yl]-[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]methanone has a molecular weight of 433.32 g/mol, XLogP of 2.46, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(difluoromethyl)-3-(difluoromethylidene)-5-hydroxypyrazolidin-1-yl]-[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]methanone is sourced from PubChem (CID 4748546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).