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

C19H19F3N2O5 — CID 4765934

IUPAC[5-[(4-ethoxyphenoxy)methyl]furan-2-yl]-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
SMILESCCOc1ccc(OCc2ccc(C(=O)N3N=C(C)CC3(O)C(F)(F)F)o2)cc1
InChIInChI=1S/C19H19F3N2O5/c1-3-27-13-4-6-14(7-5-13)28-11-15-8-9-16(29-15)17(25)24-18(26,19(20,21)22)10-12(2)23-24/h4-9,26H,3,10-11H2,1-2H3
InChIKeyNJIUYDISHQVBPA-UHFFFAOYSA-N
MW412.36 g/mol
LogP3.73
Rot. Bonds6

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

[5-[(4-ethoxyphenoxy)methyl]furan-2-yl]-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone (PubChem CID 4765934) has the molecular formula C19H19F3N2O5 and a molecular weight of 412.36 g/mol. Its IUPAC name is [5-[(4-ethoxyphenoxy)methyl]furan-2-yl]-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone.

Molecular Properties

Compound Name[5-[(4-ethoxyphenoxy)methyl]furan-2-yl]-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
PubChem CID4765934
Molecular FormulaC19H19F3N2O5
Molecular Weight412.36 g/mol
Exact Mass412.12
IUPAC Name[5-[(4-ethoxyphenoxy)methyl]furan-2-yl]-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
SMILESCCOc1ccc(OCc2ccc(C(=O)N3N=C(C)CC3(O)C(F)(F)F)o2)cc1
InChIInChI=1S/C19H19F3N2O5/c1-3-27-13-4-6-14(7-5-13)28-11-15-8-9-16(29-15)17(25)24-18(26,19(20,21)22)10-12(2)23-24/h4-9,26H,3,10-11H2,1-2H3
InChIKeyNJIUYDISHQVBPA-UHFFFAOYSA-N
XLogP3.73
TPSA84.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.36
LogP ≤ 53.73
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
[3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(furan-2-yl)methanone
CID 3147040
[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-[(4-ethoxyphenoxy)methyl]furan-2-yl]-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
The IUPAC name of [5-[(4-ethoxyphenoxy)methyl]furan-2-yl]-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone (CID 4765934) is [5-[(4-ethoxyphenoxy)methyl]furan-2-yl]-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone.
What is the SMILES notation for [5-[(4-ethoxyphenoxy)methyl]furan-2-yl]-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
The canonical SMILES for [5-[(4-ethoxyphenoxy)methyl]furan-2-yl]-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone is CCOc1ccc(OCc2ccc(C(=O)N3N=C(C)CC3(O)C(F)(F)F)o2)cc1.
What is the InChIKey of [5-[(4-ethoxyphenoxy)methyl]furan-2-yl]-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
The InChIKey is NJIUYDISHQVBPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N2O5/c1-3-27-13-4-6-14(7-5-13)28-11-15-8-9-16(29-15)17(25)24-18(26,19(20,21)22)10-12(2)23-24/h4-9,26H,3,10-11H2,1-2H3.
What are the key properties of [5-[(4-ethoxyphenoxy)methyl]furan-2-yl]-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
[5-[(4-ethoxyphenoxy)methyl]furan-2-yl]-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone has a molecular weight of 412.36 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(4-ethoxyphenoxy)methyl]furan-2-yl]-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone is sourced from PubChem (CID 4765934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).