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

C11H14F2N4O2 — CID 19575281

IUPAC1-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-(4-methylpyrazol-1-yl)ethanone
SMILESCC1=NN(C(=O)Cn2cc(C)cn2)C(O)(C(F)F)C1
InChIInChI=1S/C11H14F2N4O2/c1-7-4-14-16(5-7)6-9(18)17-11(19,10(12)13)3-8(2)15-17/h4-5,10,19H,3,6H2,1-2H3
InChIKeyKLSHBXSMQKOREL-UHFFFAOYSA-N
MW272.25 g/mol
LogP0.75
Rot. Bonds3

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

1-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-(4-methylpyrazol-1-yl)ethanone (PubChem CID 19575281) has the molecular formula C11H14F2N4O2 and a molecular weight of 272.25 g/mol. Its IUPAC name is 1-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-(4-methylpyrazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-(4-methylpyrazol-1-yl)ethanone
PubChem CID19575281
Molecular FormulaC11H14F2N4O2
Molecular Weight272.25 g/mol
Exact Mass272.11
IUPAC Name1-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-(4-methylpyrazol-1-yl)ethanone
SMILESCC1=NN(C(=O)Cn2cc(C)cn2)C(O)(C(F)F)C1
InChIInChI=1S/C11H14F2N4O2/c1-7-4-14-16(5-7)6-9(18)17-11(19,10(12)13)3-8(2)15-17/h4-5,10,19H,3,6H2,1-2H3
InChIKeyKLSHBXSMQKOREL-UHFFFAOYSA-N
XLogP0.75
TPSA70.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.25
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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
3-methyl-1-[(3-methyl-1H-pyrazol-1-yl)acetyl]-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-ol
CID 4765801
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-(3,3-Difluoropyrrolidin-1-yl)-2-(4-methylpyrazol-1-yl)ethanone
CID 117883326
1-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(3-methylpyrazol-1-yl)ethanone
CID 1231852
1-[(5R)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(3-methylpyrazol-1-yl)ethanone
CID 1231853
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-[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-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-(4-methylpyrazol-1-yl)ethanone?
The IUPAC name of 1-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-(4-methylpyrazol-1-yl)ethanone (CID 19575281) is 1-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-(4-methylpyrazol-1-yl)ethanone.
What is the SMILES notation for 1-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-(4-methylpyrazol-1-yl)ethanone?
The canonical SMILES for 1-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-(4-methylpyrazol-1-yl)ethanone is CC1=NN(C(=O)Cn2cc(C)cn2)C(O)(C(F)F)C1.
What is the InChIKey of 1-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-(4-methylpyrazol-1-yl)ethanone?
The InChIKey is KLSHBXSMQKOREL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F2N4O2/c1-7-4-14-16(5-7)6-9(18)17-11(19,10(12)13)3-8(2)15-17/h4-5,10,19H,3,6H2,1-2H3.
What are the key properties of 1-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-(4-methylpyrazol-1-yl)ethanone?
1-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-(4-methylpyrazol-1-yl)ethanone has a molecular weight of 272.25 g/mol, XLogP of 0.75, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-(4-methylpyrazol-1-yl)ethanone is sourced from PubChem (CID 19575281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).