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

C11H11ClF4N4O2 — CID 17020417

IUPAC1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(4-chloro-3-methylpyrazol-1-yl)ethanone
SMILESCc1nn(CC(=O)N2N=C(C(F)F)CC2(O)C(F)F)cc1Cl
InChIInChI=1S/C11H11ClF4N4O2/c1-5-6(12)3-19(17-5)4-8(21)20-11(22,10(15)16)2-7(18-20)9(13)14/h3,9-10,22H,2,4H2,1H3
InChIKeyOORHVJNOJSPHFX-UHFFFAOYSA-N
MW342.68 g/mol
LogP1.65
Rot. Bonds4

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

1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(4-chloro-3-methylpyrazol-1-yl)ethanone (PubChem CID 17020417) has the molecular formula C11H11ClF4N4O2 and a molecular weight of 342.68 g/mol. Its IUPAC name is 1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(4-chloro-3-methylpyrazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(4-chloro-3-methylpyrazol-1-yl)ethanone
PubChem CID17020417
Molecular FormulaC11H11ClF4N4O2
Molecular Weight342.68 g/mol
Exact Mass342.05
IUPAC Name1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(4-chloro-3-methylpyrazol-1-yl)ethanone
SMILESCc1nn(CC(=O)N2N=C(C(F)F)CC2(O)C(F)F)cc1Cl
InChIInChI=1S/C11H11ClF4N4O2/c1-5-6(12)3-19(17-5)4-8(21)20-11(22,10(15)16)2-7(18-20)9(13)14/h3,9-10,22H,2,4H2,1H3
InChIKeyOORHVJNOJSPHFX-UHFFFAOYSA-N
XLogP1.65
TPSA70.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.68
LogP ≤ 51.65
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-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 3659554
(4-chloro-1-ethylpyrazol-5-yl)-[(5S)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 40618976
2-(4-chloro-5-methylpyrazol-1-yl)-N-(2,2,2-trifluoroethyl)acetamide
CID 71844374
(4-chloro-2-methylpyrazol-3-yl)-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 4092272
[3,5-bis(difluoromethyl)-5-hydroxy-4,5-dihydro-1H-pyrazol-1-yl](4-chloro-1-methyl-1H-pyrazol-5-yl)methanone
CID 4119658
3-methyl-1-[(3-methyl-1H-pyrazol-1-yl)acetyl]-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-ol
CID 4765801
(4-chloro-1-methyl-1H-pyrazol-5-yl)[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-1-yl]methanone
CID 5045709
1-[3,5-bis(difluoromethyl)-5-hydroxy-4,5-dihydro-1H-pyrazol-1-yl]-2-(5-methyl-1H-pyrazol-1-yl)ethanone
CID 17020448
3-methyl-1-[(5-methyl-1H-pyrazol-1-yl)acetyl]-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-ol
CID 17020486
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

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(4-chloro-3-methylpyrazol-1-yl)ethanone?
The IUPAC name of 1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(4-chloro-3-methylpyrazol-1-yl)ethanone (CID 17020417) is 1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(4-chloro-3-methylpyrazol-1-yl)ethanone.
What is the SMILES notation for 1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(4-chloro-3-methylpyrazol-1-yl)ethanone?
The canonical SMILES for 1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(4-chloro-3-methylpyrazol-1-yl)ethanone is Cc1nn(CC(=O)N2N=C(C(F)F)CC2(O)C(F)F)cc1Cl.
What is the InChIKey of 1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(4-chloro-3-methylpyrazol-1-yl)ethanone?
The InChIKey is OORHVJNOJSPHFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClF4N4O2/c1-5-6(12)3-19(17-5)4-8(21)20-11(22,10(15)16)2-7(18-20)9(13)14/h3,9-10,22H,2,4H2,1H3.
What are the key properties of 1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(4-chloro-3-methylpyrazol-1-yl)ethanone?
1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(4-chloro-3-methylpyrazol-1-yl)ethanone has a molecular weight of 342.68 g/mol, XLogP of 1.65, 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-chloro-3-methylpyrazol-1-yl)ethanone is sourced from PubChem (CID 17020417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).