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

C11H12F4N4O2 — CID 4768200

IUPAC1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(4-methylpyrazol-1-yl)ethanone
SMILESCc1cnn(CC(=O)N2N=C(C(F)F)CC2(O)C(F)F)c1
InChIInChI=1S/C11H12F4N4O2/c1-6-3-16-18(4-6)5-8(20)19-11(21,10(14)15)2-7(17-19)9(12)13/h3-4,9-10,21H,2,5H2,1H3
InChIKeyZTIMENVUONOLJL-UHFFFAOYSA-N
MW308.24 g/mol
LogP1.00
Rot. Bonds4

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

1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(4-methylpyrazol-1-yl)ethanone (PubChem CID 4768200) has the molecular formula C11H12F4N4O2 and a molecular weight of 308.24 g/mol. Its IUPAC name is 1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(4-methylpyrazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(4-methylpyrazol-1-yl)ethanone
PubChem CID4768200
Molecular FormulaC11H12F4N4O2
Molecular Weight308.24 g/mol
Exact Mass308.09
IUPAC Name1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(4-methylpyrazol-1-yl)ethanone
SMILESCc1cnn(CC(=O)N2N=C(C(F)F)CC2(O)C(F)F)c1
InChIInChI=1S/C11H12F4N4O2/c1-6-3-16-18(4-6)5-8(20)19-11(21,10(14)15)2-7(17-19)9(12)13/h3-4,9-10,21H,2,5H2,1H3
InChIKeyZTIMENVUONOLJL-UHFFFAOYSA-N
XLogP1.00
TPSA70.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.24
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(3-methylpyrazol-1-yl)ethanone
CID 4765832
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
[5-hydroxy-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-1-yl](1-methyl-1H-pyrazol-4-yl)methanone
CID 19583899
2-(4-bromo-1H-pyrazol-1-yl)-1-[5-hydroxy-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-1-yl]ethanone
CID 19585193
[(5S)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(1-methylpyrazol-4-yl)methanone
CID 40646463
1-[3-(4-chloro-1H-pyrazol-1-yl)propanoyl]-3,5-bis(difluoromethyl)-4,5-dihydro-1H-pyrazol-5-ol
CID 4767710
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-[(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(3-methylpyrazol-1-yl)ethanone
CID 843448
1-[(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(3-methylpyrazol-1-yl)ethanone
CID 843450
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-(4-bromo-1H-pyrazol-1-yl)-2-methylpropanoyl]-3-methyl-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-ol
CID 4774901

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(4-methylpyrazol-1-yl)ethanone?
The IUPAC name of 1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(4-methylpyrazol-1-yl)ethanone (CID 4768200) is 1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(4-methylpyrazol-1-yl)ethanone.
What is the SMILES notation for 1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(4-methylpyrazol-1-yl)ethanone?
The canonical SMILES for 1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(4-methylpyrazol-1-yl)ethanone is Cc1cnn(CC(=O)N2N=C(C(F)F)CC2(O)C(F)F)c1.
What is the InChIKey of 1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(4-methylpyrazol-1-yl)ethanone?
The InChIKey is ZTIMENVUONOLJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F4N4O2/c1-6-3-16-18(4-6)5-8(20)19-11(21,10(14)15)2-7(17-19)9(12)13/h3-4,9-10,21H,2,5H2,1H3.
What are the key properties of 1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(4-methylpyrazol-1-yl)ethanone?
1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(4-methylpyrazol-1-yl)ethanone has a molecular weight of 308.24 g/mol, XLogP of 1.00, 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-methylpyrazol-1-yl)ethanone is sourced from PubChem (CID 4768200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).