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

C11H12F4N4O2 — CID 3472762

IUPAC[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(1,5-dimethylpyrazol-3-yl)methanone
SMILESCc1cc(C(=O)N2N=C(C(F)F)CC2(O)C(F)F)nn1C
InChIInChI=1S/C11H12F4N4O2/c1-5-3-6(16-18(5)2)9(20)19-11(21,10(14)15)4-7(17-19)8(12)13/h3,8,10,21H,4H2,1-2H3
InChIKeyMDTNRRWHKORXLQ-UHFFFAOYSA-N
MW308.24 g/mol
LogP1.15
Rot. Bonds3

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

[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(1,5-dimethylpyrazol-3-yl)methanone (PubChem CID 3472762) has the molecular formula C11H12F4N4O2 and a molecular weight of 308.24 g/mol. Its IUPAC name is [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(1,5-dimethylpyrazol-3-yl)methanone.

Molecular Properties

Compound Name[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(1,5-dimethylpyrazol-3-yl)methanone
PubChem CID3472762
Molecular FormulaC11H12F4N4O2
Molecular Weight308.24 g/mol
Exact Mass308.09
IUPAC Name[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(1,5-dimethylpyrazol-3-yl)methanone
SMILESCc1cc(C(=O)N2N=C(C(F)F)CC2(O)C(F)F)nn1C
InChIInChI=1S/C11H12F4N4O2/c1-5-3-6(16-18(5)2)9(20)19-11(21,10(14)15)4-7(17-19)8(12)13/h3,8,10,21H,4H2,1-2H3
InChIKeyMDTNRRWHKORXLQ-UHFFFAOYSA-N
XLogP1.15
TPSA70.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.24
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(1,5-dimethylpyrazol-3-yl)methanone?
The IUPAC name of [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(1,5-dimethylpyrazol-3-yl)methanone (CID 3472762) is [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(1,5-dimethylpyrazol-3-yl)methanone.
What is the SMILES notation for [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(1,5-dimethylpyrazol-3-yl)methanone?
The canonical SMILES for [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(1,5-dimethylpyrazol-3-yl)methanone is Cc1cc(C(=O)N2N=C(C(F)F)CC2(O)C(F)F)nn1C.
What is the InChIKey of [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(1,5-dimethylpyrazol-3-yl)methanone?
The InChIKey is MDTNRRWHKORXLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F4N4O2/c1-5-3-6(16-18(5)2)9(20)19-11(21,10(14)15)4-7(17-19)8(12)13/h3,8,10,21H,4H2,1-2H3.
What are the key properties of [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(1,5-dimethylpyrazol-3-yl)methanone?
[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(1,5-dimethylpyrazol-3-yl)methanone has a molecular weight of 308.24 g/mol, XLogP of 1.15, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(1,5-dimethylpyrazol-3-yl)methanone is sourced from PubChem (CID 3472762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).