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

C12H14F4N4O2 — CID 4076937

IUPAC1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone
SMILESCc1cc(C)n(CC(=O)N2N=C(C(F)F)CC2(O)C(F)F)n1
InChIInChI=1S/C12H14F4N4O2/c1-6-3-7(2)19(17-6)5-9(21)20-12(22,11(15)16)4-8(18-20)10(13)14/h3,10-11,22H,4-5H2,1-2H3
InChIKeyHCBPXJGADAMWJH-UHFFFAOYSA-N
MW322.26 g/mol
LogP1.31
Rot. Bonds4

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

1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone (PubChem CID 4076937) has the molecular formula C12H14F4N4O2 and a molecular weight of 322.26 g/mol. Its IUPAC name is 1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone
PubChem CID4076937
Molecular FormulaC12H14F4N4O2
Molecular Weight322.26 g/mol
Exact Mass322.11
IUPAC Name1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone
SMILESCc1cc(C)n(CC(=O)N2N=C(C(F)F)CC2(O)C(F)F)n1
InChIInChI=1S/C12H14F4N4O2/c1-6-3-7(2)19(17-6)5-9(21)20-12(22,11(15)16)4-8(18-20)10(13)14/h3,10-11,22H,4-5H2,1-2H3
InChIKeyHCBPXJGADAMWJH-UHFFFAOYSA-N
XLogP1.31
TPSA70.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.26
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-propylacetamide
CID 1923948
1-[(1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]-3-methyl-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-ol
CID 3453921
1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(3-methylpyrazol-1-yl)ethanone
CID 4765832
1,2-Bis(3,5-dimethylpyrazol-1-yl)ethanone
CID 658280
1-{[3-(difluoromethyl)-5-methyl-1H-pyrazol-1-yl]acetyl}-3,5-dimethyl-1H-pyrazole
CID 844732
2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetamide
CID 720035
5-methyl-1-[2-oxo-2-(1-pyrrolidinyl)ethyl]-3-(trifluoromethyl)-1H-pyrazole
CID 813457
N-cyclohexyl-N-methyl-2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetamide
CID 749632
[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(2,5-dimethylpyrazol-3-yl)methanone
CID 5140192
2-[5-Methyl-3-(trifluoromethyl)pyrazolyl]-1-piperidylethan-1-one
CID 2256952
N-butyl-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 1877172
1-[5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 3659554

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone?
The IUPAC name of 1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone (CID 4076937) is 1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone.
What is the SMILES notation for 1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone?
The canonical SMILES for 1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone is Cc1cc(C)n(CC(=O)N2N=C(C(F)F)CC2(O)C(F)F)n1.
What is the InChIKey of 1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone?
The InChIKey is HCBPXJGADAMWJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F4N4O2/c1-6-3-7(2)19(17-6)5-9(21)20-12(22,11(15)16)4-8(18-20)10(13)14/h3,10-11,22H,4-5H2,1-2H3.
What are the key properties of 1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone?
1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone has a molecular weight of 322.26 g/mol, XLogP of 1.31, 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-(3,5-dimethylpyrazol-1-yl)ethanone is sourced from PubChem (CID 4076937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).