[5-[(4-fluorophenoxy)methyl]furan-2-yl]-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone

C17H14F4N2O4 — CID 4766138

IUPAC[5-[(4-fluorophenoxy)methyl]furan-2-yl]-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
SMILESCC1=NN(C(=O)c2ccc(COc3ccc(F)cc3)o2)C(O)(C(F)(F)F)C1
InChIInChI=1S/C17H14F4N2O4/c1-10-8-16(25,17(19,20)21)23(22-10)15(24)14-7-6-13(27-14)9-26-12-4-2-11(18)3-5-12/h2-7,25H,8-9H2,1H3
InChIKeyPLWFIFWGCGULGB-UHFFFAOYSA-N
MW386.30 g/mol
LogP3.47
Rot. Bonds4

About [5-[(4-fluorophenoxy)methyl]furan-2-yl]-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone

[5-[(4-fluorophenoxy)methyl]furan-2-yl]-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone (PubChem CID 4766138) has the molecular formula C17H14F4N2O4 and a molecular weight of 386.30 g/mol. Its IUPAC name is [5-[(4-fluorophenoxy)methyl]furan-2-yl]-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone.

Molecular Properties

Compound Name[5-[(4-fluorophenoxy)methyl]furan-2-yl]-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
PubChem CID4766138
Molecular FormulaC17H14F4N2O4
Molecular Weight386.30 g/mol
Exact Mass386.09
IUPAC Name[5-[(4-fluorophenoxy)methyl]furan-2-yl]-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
SMILESCC1=NN(C(=O)c2ccc(COc3ccc(F)cc3)o2)C(O)(C(F)(F)F)C1
InChIInChI=1S/C17H14F4N2O4/c1-10-8-16(25,17(19,20)21)23(22-10)15(24)14-7-6-13(27-14)9-26-12-4-2-11(18)3-5-12/h2-7,25H,8-9H2,1H3
InChIKeyPLWFIFWGCGULGB-UHFFFAOYSA-N
XLogP3.47
TPSA75.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.30
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[5-(naphthalen-2-yloxymethyl)furan-2-yl]methanone
CID 3402737
1-{5-[(4-bromophenoxy)methyl]-2-furoyl}-3,5-bis(difluoromethyl)-4,5-dihydro-1H-pyrazol-5-ol
CID 4080428
[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[5-[(4-ethoxyphenoxy)methyl]furan-2-yl]methanone
CID 4135632
[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[5-[(3,5-dimethylphenoxy)methyl]furan-2-yl]methanone
CID 4151262
[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[5-[(2-bromophenoxy)methyl]furan-2-yl]methanone
CID 4577863
[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[5-[(2-methoxyphenoxy)methyl]furan-2-yl]methanone
CID 5082977
3-(3-methoxyphenyl)-1-(5-methyl-2-furoyl)-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-ol
CID 2916647
[3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(furan-2-yl)methanone
CID 3147040
1-(2-furoyl)-3-(3-methoxyphenyl)-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-ol
CID 3147107
[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[5-[(2,5-dimethylphenoxy)methyl]furan-2-yl]methanone
CID 3392444
[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[5-[(4-chlorophenoxy)methyl]furan-2-yl]methanone
CID 4548073
[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[5-[(2-chlorophenoxy)methyl]furan-2-yl]methanone
CID 5178810

Frequently Asked Questions

What is the IUPAC name of [5-[(4-fluorophenoxy)methyl]furan-2-yl]-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
The IUPAC name of [5-[(4-fluorophenoxy)methyl]furan-2-yl]-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone (CID 4766138) is [5-[(4-fluorophenoxy)methyl]furan-2-yl]-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone.
What is the SMILES notation for [5-[(4-fluorophenoxy)methyl]furan-2-yl]-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
The canonical SMILES for [5-[(4-fluorophenoxy)methyl]furan-2-yl]-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone is CC1=NN(C(=O)c2ccc(COc3ccc(F)cc3)o2)C(O)(C(F)(F)F)C1.
What is the InChIKey of [5-[(4-fluorophenoxy)methyl]furan-2-yl]-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
The InChIKey is PLWFIFWGCGULGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F4N2O4/c1-10-8-16(25,17(19,20)21)23(22-10)15(24)14-7-6-13(27-14)9-26-12-4-2-11(18)3-5-12/h2-7,25H,8-9H2,1H3.
What are the key properties of [5-[(4-fluorophenoxy)methyl]furan-2-yl]-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
[5-[(4-fluorophenoxy)methyl]furan-2-yl]-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone has a molecular weight of 386.30 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(4-fluorophenoxy)methyl]furan-2-yl]-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone is sourced from PubChem (CID 4766138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).