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

C17H13ClF4N2O4 — CID 5178810

IUPAC[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[5-[(2-chlorophenoxy)methyl]furan-2-yl]methanone
SMILESO=C(c1ccc(COc2ccccc2Cl)o1)N1N=C(C(F)F)CC1(O)C(F)F
InChIInChI=1S/C17H13ClF4N2O4/c18-10-3-1-2-4-12(10)27-8-9-5-6-13(28-9)15(25)24-17(26,16(21)22)7-11(23-24)14(19)20/h1-6,14,16,26H,7-8H2
InChIKeyCHWPJTMCMGLFAG-UHFFFAOYSA-N
MW420.75 g/mol
LogP3.93
Rot. Bonds6

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

[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[5-[(2-chlorophenoxy)methyl]furan-2-yl]methanone (PubChem CID 5178810) has the molecular formula C17H13ClF4N2O4 and a molecular weight of 420.75 g/mol. Its IUPAC name is [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[5-[(2-chlorophenoxy)methyl]furan-2-yl]methanone.

Molecular Properties

Compound Name[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[5-[(2-chlorophenoxy)methyl]furan-2-yl]methanone
PubChem CID5178810
Molecular FormulaC17H13ClF4N2O4
Molecular Weight420.75 g/mol
Exact Mass420.05
IUPAC Name[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[5-[(2-chlorophenoxy)methyl]furan-2-yl]methanone
SMILESO=C(c1ccc(COc2ccccc2Cl)o1)N1N=C(C(F)F)CC1(O)C(F)F
InChIInChI=1S/C17H13ClF4N2O4/c18-10-3-1-2-4-12(10)27-8-9-5-6-13(28-9)15(25)24-17(26,16(21)22)7-11(23-24)14(19)20/h1-6,14,16,26H,7-8H2
InChIKeyCHWPJTMCMGLFAG-UHFFFAOYSA-N
XLogP3.93
TPSA75.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.75
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[5-[(4-ethoxyphenoxy)methyl]furan-2-yl]methanone
CID 999110
[(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[5-[(4-propylphenoxy)methyl]furan-2-yl]methanone
CID 1000203
5-[(2-chlorophenoxy)methyl]furan-2-carbonyl chloride
CID 19619567
[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-pyridin-2-ylmethanone
CID 4657057
[(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-naphthalen-1-ylmethanone
CID 40729524
5-[(2-chlorophenoxy)methyl]-N-propan-2-ylfuran-2-carboxamide
CID 6458696
propan-2-yl 5-[(2-chlorophenoxy)methyl]furan-2-carboxylate
CID 19578393
[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[4-[(3,4-dimethylphenoxy)methyl]phenyl]methanone
CID 4766137
[5-[(2,3-dichlorophenoxy)methyl]furan-2-yl]-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19325652
1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(3,4-diethoxyphenyl)ethanone
CID 4061425
1-[(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(3,4-diethoxyphenyl)ethanone
CID 998702
[5-[(2-chlorophenoxy)methyl]furan-2-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 1224869

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[5-[(2-chlorophenoxy)methyl]furan-2-yl]methanone?
The IUPAC name of [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[5-[(2-chlorophenoxy)methyl]furan-2-yl]methanone (CID 5178810) is [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[5-[(2-chlorophenoxy)methyl]furan-2-yl]methanone.
What is the SMILES notation for [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[5-[(2-chlorophenoxy)methyl]furan-2-yl]methanone?
The canonical SMILES for [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[5-[(2-chlorophenoxy)methyl]furan-2-yl]methanone is O=C(c1ccc(COc2ccccc2Cl)o1)N1N=C(C(F)F)CC1(O)C(F)F.
What is the InChIKey of [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[5-[(2-chlorophenoxy)methyl]furan-2-yl]methanone?
The InChIKey is CHWPJTMCMGLFAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClF4N2O4/c18-10-3-1-2-4-12(10)27-8-9-5-6-13(28-9)15(25)24-17(26,16(21)22)7-11(23-24)14(19)20/h1-6,14,16,26H,7-8H2.
What are the key properties of [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[5-[(2-chlorophenoxy)methyl]furan-2-yl]methanone?
[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[5-[(2-chlorophenoxy)methyl]furan-2-yl]methanone has a molecular weight of 420.75 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[5-[(2-chlorophenoxy)methyl]furan-2-yl]methanone is sourced from PubChem (CID 5178810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).