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

C11H12F4N4O2 — CID 4765832

IUPAC1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(3-methylpyrazol-1-yl)ethanone
SMILESCc1ccn(CC(=O)N2N=C(C(F)F)CC2(O)C(F)F)n1
InChIInChI=1S/C11H12F4N4O2/c1-6-2-3-18(16-6)5-8(20)19-11(21,10(14)15)4-7(17-19)9(12)13/h2-3,9-10,21H,4-5H2,1H3
InChIKeyUNEWENNRRZRDSP-UHFFFAOYSA-N
MW308.24 g/mol
LogP1.00
Rot. Bonds4

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

1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(3-methylpyrazol-1-yl)ethanone (PubChem CID 4765832) 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-(3-methylpyrazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(3-methylpyrazol-1-yl)ethanone
PubChem CID4765832
Molecular FormulaC11H12F4N4O2
Molecular Weight308.24 g/mol
Exact Mass308.09
IUPAC Name1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(3-methylpyrazol-1-yl)ethanone
SMILESCc1ccn(CC(=O)N2N=C(C(F)F)CC2(O)C(F)F)n1
InChIInChI=1S/C11H12F4N4O2/c1-6-2-3-18(16-6)5-8(20)19-11(21,10(14)15)4-7(17-19)9(12)13/h2-3,9-10,21H,4-5H2,1H3
InChIKeyUNEWENNRRZRDSP-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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Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(3-methylpyrazol-1-yl)ethanone?
The IUPAC name of 1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(3-methylpyrazol-1-yl)ethanone (CID 4765832) is 1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(3-methylpyrazol-1-yl)ethanone.
What is the SMILES notation for 1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(3-methylpyrazol-1-yl)ethanone?
The canonical SMILES for 1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(3-methylpyrazol-1-yl)ethanone is Cc1ccn(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-methylpyrazol-1-yl)ethanone?
The InChIKey is UNEWENNRRZRDSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F4N4O2/c1-6-2-3-18(16-6)5-8(20)19-11(21,10(14)15)4-7(17-19)9(12)13/h2-3,9-10,21H,4-5H2,1H3.
What are the key properties of 1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(3-methylpyrazol-1-yl)ethanone?
1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(3-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-(3-methylpyrazol-1-yl)ethanone is sourced from PubChem (CID 4765832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).