[3,5-bis(difluoromethyl)-3-hydroxy-1H-pyrazol-2-yl]-[5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-yl]methanone

C18H15F4N3O6 — CID 4748396

IUPAC[3,5-bis(difluoromethyl)-3-hydroxy-1H-pyrazol-2-yl]-[5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-yl]methanone
SMILESCc1ccc(OCc2ccc(C(=O)N3NC(C(F)F)=CC3(O)C(F)F)o2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H15F4N3O6/c1-9-2-4-13(12(6-9)25(28)29)30-8-10-3-5-14(31-10)16(26)24-18(27,17(21)22)7-11(23-24)15(19)20/h2-7,15,17,23,27H,8H2,1H3
InChIKeyANAGFZHUBIDDIB-UHFFFAOYSA-N
MW445.33 g/mol
LogP3.14
Rot. Bonds7

About [3,5-bis(difluoromethyl)-3-hydroxy-1H-pyrazol-2-yl]-[5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-yl]methanone

[3,5-bis(difluoromethyl)-3-hydroxy-1H-pyrazol-2-yl]-[5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-yl]methanone (PubChem CID 4748396) has the molecular formula C18H15F4N3O6 and a molecular weight of 445.33 g/mol. Its IUPAC name is [3,5-bis(difluoromethyl)-3-hydroxy-1H-pyrazol-2-yl]-[5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-yl]methanone.

Molecular Properties

Compound Name[3,5-bis(difluoromethyl)-3-hydroxy-1H-pyrazol-2-yl]-[5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-yl]methanone
PubChem CID4748396
Molecular FormulaC18H15F4N3O6
Molecular Weight445.33 g/mol
Exact Mass445.09
IUPAC Name[3,5-bis(difluoromethyl)-3-hydroxy-1H-pyrazol-2-yl]-[5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-yl]methanone
SMILESCc1ccc(OCc2ccc(C(=O)N3NC(C(F)F)=CC3(O)C(F)F)o2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H15F4N3O6/c1-9-2-4-13(12(6-9)25(28)29)30-8-10-3-5-14(31-10)16(26)24-18(27,17(21)22)7-11(23-24)15(19)20/h2-7,15,17,23,27H,8H2,1H3
InChIKeyANAGFZHUBIDDIB-UHFFFAOYSA-N
XLogP3.14
TPSA118.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.33
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

[3,5-bis(difluoromethyl)-3-hydroxy-1H-pyrazol-2-yl]-[5-[(3,5-dimethylphenoxy)methyl]furan-2-yl]methanone
CID 4748557
5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide
CID 580014
N-(4-fluorophenyl)-5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide
CID 5067006
N-[(4-fluorophenyl)methyl]-5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide
CID 19461206
5-[(4-methyl-2-nitrophenoxy)methyl]-N-(1,3,5-trimethylpyrazol-4-yl)furan-2-carboxamide
CID 19393403
N-(2-methoxyethyl)-5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide
CID 19461349
5-[(4-methyl-2-nitrophenoxy)methyl]-N-(1-phenylethyl)furan-2-carboxamide
CID 19461245
[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-[5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-yl]methanone
CID 19333707
ethyl (2R)-2-[[5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carbonyl]amino]-3-sulfanylpropanoate
CID 19461268
[5-(difluoromethyl)-3-(difluoromethylidene)-5-hydroxypyrazolidin-1-yl]-[5-[(5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-yl]methanone
CID 4748362
N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide
CID 19462856
N-(furan-2-ylmethyl)-5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide
CID 19461282

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(difluoromethyl)-3-hydroxy-1H-pyrazol-2-yl]-[5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-yl]methanone?
The IUPAC name of [3,5-bis(difluoromethyl)-3-hydroxy-1H-pyrazol-2-yl]-[5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-yl]methanone (CID 4748396) is [3,5-bis(difluoromethyl)-3-hydroxy-1H-pyrazol-2-yl]-[5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-yl]methanone.
What is the SMILES notation for [3,5-bis(difluoromethyl)-3-hydroxy-1H-pyrazol-2-yl]-[5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-yl]methanone?
The canonical SMILES for [3,5-bis(difluoromethyl)-3-hydroxy-1H-pyrazol-2-yl]-[5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-yl]methanone is Cc1ccc(OCc2ccc(C(=O)N3NC(C(F)F)=CC3(O)C(F)F)o2)c([N+](=O)[O-])c1.
What is the InChIKey of [3,5-bis(difluoromethyl)-3-hydroxy-1H-pyrazol-2-yl]-[5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-yl]methanone?
The InChIKey is ANAGFZHUBIDDIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F4N3O6/c1-9-2-4-13(12(6-9)25(28)29)30-8-10-3-5-14(31-10)16(26)24-18(27,17(21)22)7-11(23-24)15(19)20/h2-7,15,17,23,27H,8H2,1H3.
What are the key properties of [3,5-bis(difluoromethyl)-3-hydroxy-1H-pyrazol-2-yl]-[5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-yl]methanone?
[3,5-bis(difluoromethyl)-3-hydroxy-1H-pyrazol-2-yl]-[5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-yl]methanone has a molecular weight of 445.33 g/mol, XLogP of 3.14, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(difluoromethyl)-3-hydroxy-1H-pyrazol-2-yl]-[5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-yl]methanone is sourced from PubChem (CID 4748396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).