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

C10H9BrF4N4O2 — CID 4862576

IUPAC1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(4-bromopyrazol-1-yl)ethanone
SMILESO=C(Cn1cc(Br)cn1)N1N=C(C(F)F)CC1(O)C(F)F
InChIInChI=1S/C10H9BrF4N4O2/c11-5-2-16-18(3-5)4-7(20)19-10(21,9(14)15)1-6(17-19)8(12)13/h2-3,8-9,21H,1,4H2
InChIKeyOXFLYEUXPUMLHA-UHFFFAOYSA-N
MW373.10 g/mol
LogP1.45
Rot. Bonds4

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

1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(4-bromopyrazol-1-yl)ethanone (PubChem CID 4862576) has the molecular formula C10H9BrF4N4O2 and a molecular weight of 373.10 g/mol. Its IUPAC name is 1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(4-bromopyrazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(4-bromopyrazol-1-yl)ethanone
PubChem CID4862576
Molecular FormulaC10H9BrF4N4O2
Molecular Weight373.10 g/mol
Exact Mass371.98
IUPAC Name1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(4-bromopyrazol-1-yl)ethanone
SMILESO=C(Cn1cc(Br)cn1)N1N=C(C(F)F)CC1(O)C(F)F
InChIInChI=1S/C10H9BrF4N4O2/c11-5-2-16-18(3-5)4-7(20)19-10(21,9(14)15)1-6(17-19)8(12)13/h2-3,8-9,21H,1,4H2
InChIKeyOXFLYEUXPUMLHA-UHFFFAOYSA-N
XLogP1.45
TPSA70.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.10
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-bromo-5-methyl-1H-pyrazol-1-yl)-1-[5-hydroxy-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-1-yl]ethanone
CID 17023747
1-[5-(difluoromethyl)-5-hydroxy-3-methyl-4,5-dihydro-1H-pyrazol-1-yl]-2-(4-methyl-1H-pyrazol-1-yl)ethanone
CID 19575281
1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-(1H-pyrazol-1-yl)ethanone
CID 19582630
2-(4-bromo-1H-pyrazol-1-yl)-1-[5-hydroxy-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-1-yl]ethanone
CID 19585193
1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-(4-methyl-1H-pyrazol-1-yl)ethanone
CID 17020394
1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-(4-methyl-1H-pyrazol-1-yl)propan-1-one
CID 4767861
1-[3,5-bis(difluoromethyl)-5-hydroxy-4,5-dihydro-1H-pyrazol-1-yl]-2-(4-methyl-1H-pyrazol-1-yl)ethanone
CID 4768200
1-[(4-bromo-3-methyl-1H-pyrazol-1-yl)acetyl]-3-methyl-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-ol
CID 4768767
1-[3-(4-bromo-1H-pyrazol-1-yl)-2-methylpropanoyl]-3-methyl-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-ol
CID 4774901
1-[3,5-Bis(difluoromethyl)-5-hydroxy-4,5-dihydro-1H-pyrazol-1-YL]-3-(4-bromo-1H-pyrazol-1-YL)-2-methyl-1-propanone
CID 4775344
1-[(4-chloro-1H-pyrazol-1-yl)acetyl]-3,5-bis(difluoromethyl)-4,5-dihydro-1H-pyrazol-5-ol
CID 4862541
2-(4-bromopyrazol-1-yl)-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one
CID 4862550

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(4-bromopyrazol-1-yl)ethanone?
The IUPAC name of 1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(4-bromopyrazol-1-yl)ethanone (CID 4862576) is 1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(4-bromopyrazol-1-yl)ethanone.
What is the SMILES notation for 1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(4-bromopyrazol-1-yl)ethanone?
The canonical SMILES for 1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(4-bromopyrazol-1-yl)ethanone is O=C(Cn1cc(Br)cn1)N1N=C(C(F)F)CC1(O)C(F)F.
What is the InChIKey of 1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(4-bromopyrazol-1-yl)ethanone?
The InChIKey is OXFLYEUXPUMLHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrF4N4O2/c11-5-2-16-18(3-5)4-7(20)19-10(21,9(14)15)1-6(17-19)8(12)13/h2-3,8-9,21H,1,4H2.
What are the key properties of 1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(4-bromopyrazol-1-yl)ethanone?
1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(4-bromopyrazol-1-yl)ethanone has a molecular weight of 373.10 g/mol, XLogP of 1.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(4-bromopyrazol-1-yl)ethanone is sourced from PubChem (CID 4862576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).