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

C17H13BrF4N2O4 — CID 4748588

IUPAC[3,5-bis(difluoromethyl)-3-hydroxy-1H-pyrazol-2-yl]-[5-[(4-bromophenoxy)methyl]furan-2-yl]methanone
SMILESO=C(c1ccc(COc2ccc(Br)cc2)o1)N1NC(C(F)F)=CC1(O)C(F)F
InChIInChI=1S/C17H13BrF4N2O4/c18-9-1-3-10(4-2-9)27-8-11-5-6-13(28-11)15(25)24-17(26,16(21)22)7-12(23-24)14(19)20/h1-7,14,16,23,26H,8H2
InChIKeyBQRWLFXMPMUTJO-UHFFFAOYSA-N
MW465.20 g/mol
LogP3.68
Rot. Bonds6

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

[3,5-bis(difluoromethyl)-3-hydroxy-1H-pyrazol-2-yl]-[5-[(4-bromophenoxy)methyl]furan-2-yl]methanone (PubChem CID 4748588) has the molecular formula C17H13BrF4N2O4 and a molecular weight of 465.20 g/mol. Its IUPAC name is [3,5-bis(difluoromethyl)-3-hydroxy-1H-pyrazol-2-yl]-[5-[(4-bromophenoxy)methyl]furan-2-yl]methanone.

Molecular Properties

Compound Name[3,5-bis(difluoromethyl)-3-hydroxy-1H-pyrazol-2-yl]-[5-[(4-bromophenoxy)methyl]furan-2-yl]methanone
PubChem CID4748588
Molecular FormulaC17H13BrF4N2O4
Molecular Weight465.20 g/mol
Exact Mass464.00
IUPAC Name[3,5-bis(difluoromethyl)-3-hydroxy-1H-pyrazol-2-yl]-[5-[(4-bromophenoxy)methyl]furan-2-yl]methanone
SMILESO=C(c1ccc(COc2ccc(Br)cc2)o1)N1NC(C(F)F)=CC1(O)C(F)F
InChIInChI=1S/C17H13BrF4N2O4/c18-9-1-3-10(4-2-9)27-8-11-5-6-13(28-11)15(25)24-17(26,16(21)22)7-12(23-24)14(19)20/h1-7,14,16,23,26H,8H2
InChIKeyBQRWLFXMPMUTJO-UHFFFAOYSA-N
XLogP3.68
TPSA74.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.20
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(difluoromethyl)-3-hydroxy-1H-pyrazol-2-yl]-[5-[(4-bromophenoxy)methyl]furan-2-yl]methanone?
The IUPAC name of [3,5-bis(difluoromethyl)-3-hydroxy-1H-pyrazol-2-yl]-[5-[(4-bromophenoxy)methyl]furan-2-yl]methanone (CID 4748588) is [3,5-bis(difluoromethyl)-3-hydroxy-1H-pyrazol-2-yl]-[5-[(4-bromophenoxy)methyl]furan-2-yl]methanone.
What is the SMILES notation for [3,5-bis(difluoromethyl)-3-hydroxy-1H-pyrazol-2-yl]-[5-[(4-bromophenoxy)methyl]furan-2-yl]methanone?
The canonical SMILES for [3,5-bis(difluoromethyl)-3-hydroxy-1H-pyrazol-2-yl]-[5-[(4-bromophenoxy)methyl]furan-2-yl]methanone is O=C(c1ccc(COc2ccc(Br)cc2)o1)N1NC(C(F)F)=CC1(O)C(F)F.
What is the InChIKey of [3,5-bis(difluoromethyl)-3-hydroxy-1H-pyrazol-2-yl]-[5-[(4-bromophenoxy)methyl]furan-2-yl]methanone?
The InChIKey is BQRWLFXMPMUTJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrF4N2O4/c18-9-1-3-10(4-2-9)27-8-11-5-6-13(28-11)15(25)24-17(26,16(21)22)7-12(23-24)14(19)20/h1-7,14,16,23,26H,8H2.
What are the key properties of [3,5-bis(difluoromethyl)-3-hydroxy-1H-pyrazol-2-yl]-[5-[(4-bromophenoxy)methyl]furan-2-yl]methanone?
[3,5-bis(difluoromethyl)-3-hydroxy-1H-pyrazol-2-yl]-[5-[(4-bromophenoxy)methyl]furan-2-yl]methanone has a molecular weight of 465.20 g/mol, XLogP of 3.68, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(difluoromethyl)-3-hydroxy-1H-pyrazol-2-yl]-[5-[(4-bromophenoxy)methyl]furan-2-yl]methanone is sourced from PubChem (CID 4748588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).