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

C18H17F3N2O5 — CID 4766102

IUPAC[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-[5-[(2-methoxyphenoxy)methyl]furan-2-yl]methanone
SMILESCOc1ccccc1OCc1ccc(C(=O)N2N=C(C)CC2(O)C(F)(F)F)o1
InChIInChI=1S/C18H17F3N2O5/c1-11-9-17(25,18(19,20)21)23(22-11)16(24)15-8-7-12(28-15)10-27-14-6-4-3-5-13(14)26-2/h3-8,25H,9-10H2,1-2H3
InChIKeyHZBHNZNKEWVHNJ-UHFFFAOYSA-N
MW398.34 g/mol
LogP3.34
Rot. Bonds5

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

[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-[5-[(2-methoxyphenoxy)methyl]furan-2-yl]methanone (PubChem CID 4766102) has the molecular formula C18H17F3N2O5 and a molecular weight of 398.34 g/mol. Its IUPAC name is [5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-[5-[(2-methoxyphenoxy)methyl]furan-2-yl]methanone.

Molecular Properties

Compound Name[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-[5-[(2-methoxyphenoxy)methyl]furan-2-yl]methanone
PubChem CID4766102
Molecular FormulaC18H17F3N2O5
Molecular Weight398.34 g/mol
Exact Mass398.11
IUPAC Name[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-[5-[(2-methoxyphenoxy)methyl]furan-2-yl]methanone
SMILESCOc1ccccc1OCc1ccc(C(=O)N2N=C(C)CC2(O)C(F)(F)F)o1
InChIInChI=1S/C18H17F3N2O5/c1-11-9-17(25,18(19,20)21)23(22-11)16(24)15-8-7-12(28-15)10-27-14-6-4-3-5-13(14)26-2/h3-8,25H,9-10H2,1-2H3
InChIKeyHZBHNZNKEWVHNJ-UHFFFAOYSA-N
XLogP3.34
TPSA84.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.34
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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
N-tert-butyl-5-[(2-methoxyphenoxy)methyl]furan-2-carboxamide
CID 3244876
[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
1-(5-Methylfuran-2-carbonyl)-3-phenyl-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-OL
CID 3147344
(5-Hydroxy-3-isobutyl-5-trifluoromethyl-4,5-dihydro-pyrazol-1-yl)-(5-methyl-fura
CID 4258900

Frequently Asked Questions

What is the IUPAC name of [5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-[5-[(2-methoxyphenoxy)methyl]furan-2-yl]methanone?
The IUPAC name of [5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-[5-[(2-methoxyphenoxy)methyl]furan-2-yl]methanone (CID 4766102) is [5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-[5-[(2-methoxyphenoxy)methyl]furan-2-yl]methanone.
What is the SMILES notation for [5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-[5-[(2-methoxyphenoxy)methyl]furan-2-yl]methanone?
The canonical SMILES for [5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-[5-[(2-methoxyphenoxy)methyl]furan-2-yl]methanone is COc1ccccc1OCc1ccc(C(=O)N2N=C(C)CC2(O)C(F)(F)F)o1.
What is the InChIKey of [5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-[5-[(2-methoxyphenoxy)methyl]furan-2-yl]methanone?
The InChIKey is HZBHNZNKEWVHNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N2O5/c1-11-9-17(25,18(19,20)21)23(22-11)16(24)15-8-7-12(28-15)10-27-14-6-4-3-5-13(14)26-2/h3-8,25H,9-10H2,1-2H3.
What are the key properties of [5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-[5-[(2-methoxyphenoxy)methyl]furan-2-yl]methanone?
[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-[5-[(2-methoxyphenoxy)methyl]furan-2-yl]methanone has a molecular weight of 398.34 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-[5-[(2-methoxyphenoxy)methyl]furan-2-yl]methanone is sourced from PubChem (CID 4766102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).