[5-[(4-bromophenoxy)methyl]furan-2-yl]-[5-hydroxy-3-methylidene-5-(trifluoromethyl)pyrazolidin-1-yl]methanone

C17H14BrF3N2O4 — CID 4748354

IUPAC[5-[(4-bromophenoxy)methyl]furan-2-yl]-[5-hydroxy-3-methylidene-5-(trifluoromethyl)pyrazolidin-1-yl]methanone
SMILESC=C1CC(O)(C(F)(F)F)N(C(=O)c2ccc(COc3ccc(Br)cc3)o2)N1
InChIInChI=1S/C17H14BrF3N2O4/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/h2-7,22,25H,1,8-9H2
InChIKeySSDJPMUGEMJLTL-UHFFFAOYSA-N
MW447.21 g/mol
LogP3.74
Rot. Bonds4

About [5-[(4-bromophenoxy)methyl]furan-2-yl]-[5-hydroxy-3-methylidene-5-(trifluoromethyl)pyrazolidin-1-yl]methanone

[5-[(4-bromophenoxy)methyl]furan-2-yl]-[5-hydroxy-3-methylidene-5-(trifluoromethyl)pyrazolidin-1-yl]methanone (PubChem CID 4748354) has the molecular formula C17H14BrF3N2O4 and a molecular weight of 447.21 g/mol. Its IUPAC name is [5-[(4-bromophenoxy)methyl]furan-2-yl]-[5-hydroxy-3-methylidene-5-(trifluoromethyl)pyrazolidin-1-yl]methanone.

Molecular Properties

Compound Name[5-[(4-bromophenoxy)methyl]furan-2-yl]-[5-hydroxy-3-methylidene-5-(trifluoromethyl)pyrazolidin-1-yl]methanone
PubChem CID4748354
Molecular FormulaC17H14BrF3N2O4
Molecular Weight447.21 g/mol
Exact Mass446.01
IUPAC Name[5-[(4-bromophenoxy)methyl]furan-2-yl]-[5-hydroxy-3-methylidene-5-(trifluoromethyl)pyrazolidin-1-yl]methanone
SMILESC=C1CC(O)(C(F)(F)F)N(C(=O)c2ccc(COc3ccc(Br)cc3)o2)N1
InChIInChI=1S/C17H14BrF3N2O4/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/h2-7,22,25H,1,8-9H2
InChIKeySSDJPMUGEMJLTL-UHFFFAOYSA-N
XLogP3.74
TPSA74.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.21
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-[5-[(4-iodophenoxy)methyl]furan-2-yl]methanone
CID 4769683
[5-[(4-chlorophenoxy)methyl]furan-2-yl]-[(5S)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 40646629
[5-[(4-bromophenoxy)methyl]furan-2-yl]-(1,4-diazepan-1-yl)methanone
CID 119416732
(4-aminopiperidin-1-yl)-[5-[(4-bromophenoxy)methyl]furan-2-yl]methanone
CID 119375154
1-[5-[(4-bromophenoxy)methyl]furan-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 119356795
[5-[(4-bromophenoxy)methyl]furan-2-yl]-(2-methylpiperazin-1-yl)methanone
CID 119472053
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[5-[(4-bromophenoxy)methyl]furan-2-yl]methanone
CID 120805733
[5-[(4-bromophenoxy)methyl]furan-2-yl]-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 19325456
[(3R)-3-aminopyrrolidin-1-yl]-[5-[(4-bromophenoxy)methyl]furan-2-yl]methanone;hydrochloride
CID 119411658
4-[4-[5-[(4-bromophenoxy)methyl]furan-2-carbonyl]-1,4-diazepan-1-yl]benzonitrile
CID 55839912
(3-aminopiperidin-1-yl)-[5-[(4-bromophenoxy)methyl]furan-2-yl]methanone
CID 119379806
[5-[(4-chloro-3-methylphenoxy)methyl]furan-2-yl]-[5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 17023625

Frequently Asked Questions

What is the IUPAC name of [5-[(4-bromophenoxy)methyl]furan-2-yl]-[5-hydroxy-3-methylidene-5-(trifluoromethyl)pyrazolidin-1-yl]methanone?
The IUPAC name of [5-[(4-bromophenoxy)methyl]furan-2-yl]-[5-hydroxy-3-methylidene-5-(trifluoromethyl)pyrazolidin-1-yl]methanone (CID 4748354) is [5-[(4-bromophenoxy)methyl]furan-2-yl]-[5-hydroxy-3-methylidene-5-(trifluoromethyl)pyrazolidin-1-yl]methanone.
What is the SMILES notation for [5-[(4-bromophenoxy)methyl]furan-2-yl]-[5-hydroxy-3-methylidene-5-(trifluoromethyl)pyrazolidin-1-yl]methanone?
The canonical SMILES for [5-[(4-bromophenoxy)methyl]furan-2-yl]-[5-hydroxy-3-methylidene-5-(trifluoromethyl)pyrazolidin-1-yl]methanone is C=C1CC(O)(C(F)(F)F)N(C(=O)c2ccc(COc3ccc(Br)cc3)o2)N1.
What is the InChIKey of [5-[(4-bromophenoxy)methyl]furan-2-yl]-[5-hydroxy-3-methylidene-5-(trifluoromethyl)pyrazolidin-1-yl]methanone?
The InChIKey is SSDJPMUGEMJLTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrF3N2O4/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/h2-7,22,25H,1,8-9H2.
What are the key properties of [5-[(4-bromophenoxy)methyl]furan-2-yl]-[5-hydroxy-3-methylidene-5-(trifluoromethyl)pyrazolidin-1-yl]methanone?
[5-[(4-bromophenoxy)methyl]furan-2-yl]-[5-hydroxy-3-methylidene-5-(trifluoromethyl)pyrazolidin-1-yl]methanone has a molecular weight of 447.21 g/mol, XLogP of 3.74, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(4-bromophenoxy)methyl]furan-2-yl]-[5-hydroxy-3-methylidene-5-(trifluoromethyl)pyrazolidin-1-yl]methanone is sourced from PubChem (CID 4748354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).