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

C10H11BrF2N4O2 — CID 4862573

IUPAC2-(4-bromopyrazol-1-yl)-1-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]ethanone
SMILESCC1=NN(C(=O)Cn2cc(Br)cn2)C(O)(C(F)F)C1
InChIInChI=1S/C10H11BrF2N4O2/c1-6-2-10(19,9(12)13)17(15-6)8(18)5-16-4-7(11)3-14-16/h3-4,9,19H,2,5H2,1H3
InChIKeyPBYOVJKEJGTECX-UHFFFAOYSA-N
MW337.12 g/mol
LogP1.21
Rot. Bonds3

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

2-(4-bromopyrazol-1-yl)-1-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]ethanone (PubChem CID 4862573) has the molecular formula C10H11BrF2N4O2 and a molecular weight of 337.12 g/mol. Its IUPAC name is 2-(4-bromopyrazol-1-yl)-1-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-bromopyrazol-1-yl)-1-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]ethanone
PubChem CID4862573
Molecular FormulaC10H11BrF2N4O2
Molecular Weight337.12 g/mol
Exact Mass336.00
IUPAC Name2-(4-bromopyrazol-1-yl)-1-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]ethanone
SMILESCC1=NN(C(=O)Cn2cc(Br)cn2)C(O)(C(F)F)C1
InChIInChI=1S/C10H11BrF2N4O2/c1-6-2-10(19,9(12)13)17(15-6)8(18)5-16-4-7(11)3-14-16/h3-4,9,19H,2,5H2,1H3
InChIKeyPBYOVJKEJGTECX-UHFFFAOYSA-N
XLogP1.21
TPSA70.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.12
LogP ≤ 51.21
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 2-(4-bromopyrazol-1-yl)-1-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]ethanone?
The IUPAC name of 2-(4-bromopyrazol-1-yl)-1-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]ethanone (CID 4862573) is 2-(4-bromopyrazol-1-yl)-1-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]ethanone.
What is the SMILES notation for 2-(4-bromopyrazol-1-yl)-1-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]ethanone?
The canonical SMILES for 2-(4-bromopyrazol-1-yl)-1-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]ethanone is CC1=NN(C(=O)Cn2cc(Br)cn2)C(O)(C(F)F)C1.
What is the InChIKey of 2-(4-bromopyrazol-1-yl)-1-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]ethanone?
The InChIKey is PBYOVJKEJGTECX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrF2N4O2/c1-6-2-10(19,9(12)13)17(15-6)8(18)5-16-4-7(11)3-14-16/h3-4,9,19H,2,5H2,1H3.
What are the key properties of 2-(4-bromopyrazol-1-yl)-1-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]ethanone?
2-(4-bromopyrazol-1-yl)-1-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]ethanone has a molecular weight of 337.12 g/mol, XLogP of 1.21, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromopyrazol-1-yl)-1-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]ethanone is sourced from PubChem (CID 4862573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).