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

C14H11BrF4N4O3 — CID 4104826

IUPAC[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[5-[(4-bromopyrazol-1-yl)methyl]furan-2-yl]methanone
SMILESO=C(c1ccc(Cn2cc(Br)cn2)o1)N1N=C(C(F)F)CC1(O)C(F)F
InChIInChI=1S/C14H11BrF4N4O3/c15-7-4-20-22(5-7)6-8-1-2-10(26-8)12(24)23-14(25,13(18)19)3-9(21-23)11(16)17/h1-2,4-5,11,13,25H,3,6H2
InChIKeyZKCBGVCZJLZTNQ-UHFFFAOYSA-N
MW439.16 g/mol
LogP2.71
Rot. Bonds5

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

[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[5-[(4-bromopyrazol-1-yl)methyl]furan-2-yl]methanone (PubChem CID 4104826) has the molecular formula C14H11BrF4N4O3 and a molecular weight of 439.16 g/mol. Its IUPAC name is [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[5-[(4-bromopyrazol-1-yl)methyl]furan-2-yl]methanone.

Molecular Properties

Compound Name[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[5-[(4-bromopyrazol-1-yl)methyl]furan-2-yl]methanone
PubChem CID4104826
Molecular FormulaC14H11BrF4N4O3
Molecular Weight439.16 g/mol
Exact Mass438.00
IUPAC Name[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[5-[(4-bromopyrazol-1-yl)methyl]furan-2-yl]methanone
SMILESO=C(c1ccc(Cn2cc(Br)cn2)o1)N1N=C(C(F)F)CC1(O)C(F)F
InChIInChI=1S/C14H11BrF4N4O3/c15-7-4-20-22(5-7)6-8-1-2-10(26-8)12(24)23-14(25,13(18)19)3-9(21-23)11(16)17/h1-2,4-5,11,13,25H,3,6H2
InChIKeyZKCBGVCZJLZTNQ-UHFFFAOYSA-N
XLogP2.71
TPSA83.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.16
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[5-[(4-bromopyrazol-1-yl)methyl]furan-2-yl]methanone?
The IUPAC name of [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[5-[(4-bromopyrazol-1-yl)methyl]furan-2-yl]methanone (CID 4104826) is [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[5-[(4-bromopyrazol-1-yl)methyl]furan-2-yl]methanone.
What is the SMILES notation for [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[5-[(4-bromopyrazol-1-yl)methyl]furan-2-yl]methanone?
The canonical SMILES for [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[5-[(4-bromopyrazol-1-yl)methyl]furan-2-yl]methanone is O=C(c1ccc(Cn2cc(Br)cn2)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-[(4-bromopyrazol-1-yl)methyl]furan-2-yl]methanone?
The InChIKey is ZKCBGVCZJLZTNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrF4N4O3/c15-7-4-20-22(5-7)6-8-1-2-10(26-8)12(24)23-14(25,13(18)19)3-9(21-23)11(16)17/h1-2,4-5,11,13,25H,3,6H2.
What are the key properties of [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[5-[(4-bromopyrazol-1-yl)methyl]furan-2-yl]methanone?
[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[5-[(4-bromopyrazol-1-yl)methyl]furan-2-yl]methanone has a molecular weight of 439.16 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[5-[(4-bromopyrazol-1-yl)methyl]furan-2-yl]methanone is sourced from PubChem (CID 4104826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).