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

C11H11BrF4N4O2 — CID 999299

IUPAC[(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(4-bromo-1,5-dimethylpyrazol-3-yl)methanone
SMILESCc1c(Br)c(C(=O)N2N=C(C(F)F)C[C@]2(O)C(F)F)nn1C
InChIInChI=1S/C11H11BrF4N4O2/c1-4-6(12)7(18-19(4)2)9(21)20-11(22,10(15)16)3-5(17-20)8(13)14/h8,10,22H,3H2,1-2H3/t11-/m0/s1
InChIKeyJEWKNEZYMLZTMU-NSHDSACASA-N
MW387.13 g/mol
LogP1.91
Rot. Bonds3

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

[(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(4-bromo-1,5-dimethylpyrazol-3-yl)methanone (PubChem CID 999299) has the molecular formula C11H11BrF4N4O2 and a molecular weight of 387.13 g/mol. Its IUPAC name is [(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(4-bromo-1,5-dimethylpyrazol-3-yl)methanone.

Molecular Properties

Compound Name[(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(4-bromo-1,5-dimethylpyrazol-3-yl)methanone
PubChem CID999299
Molecular FormulaC11H11BrF4N4O2
Molecular Weight387.13 g/mol
Exact Mass386.00
IUPAC Name[(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(4-bromo-1,5-dimethylpyrazol-3-yl)methanone
SMILESCc1c(Br)c(C(=O)N2N=C(C(F)F)C[C@]2(O)C(F)F)nn1C
InChIInChI=1S/C11H11BrF4N4O2/c1-4-6(12)7(18-19(4)2)9(21)20-11(22,10(15)16)3-5(17-20)8(13)14/h8,10,22H,3H2,1-2H3/t11-/m0/s1
InChIKeyJEWKNEZYMLZTMU-NSHDSACASA-N
XLogP1.91
TPSA70.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.13
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(4-bromo-1,5-dimethylpyrazol-3-yl)methanone?
The IUPAC name of [(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(4-bromo-1,5-dimethylpyrazol-3-yl)methanone (CID 999299) is [(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(4-bromo-1,5-dimethylpyrazol-3-yl)methanone.
What is the SMILES notation for [(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(4-bromo-1,5-dimethylpyrazol-3-yl)methanone?
The canonical SMILES for [(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(4-bromo-1,5-dimethylpyrazol-3-yl)methanone is Cc1c(Br)c(C(=O)N2N=C(C(F)F)C[C@]2(O)C(F)F)nn1C.
What is the InChIKey of [(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(4-bromo-1,5-dimethylpyrazol-3-yl)methanone?
The InChIKey is JEWKNEZYMLZTMU-NSHDSACASA-N. The full InChI is InChI=1S/C11H11BrF4N4O2/c1-4-6(12)7(18-19(4)2)9(21)20-11(22,10(15)16)3-5(17-20)8(13)14/h8,10,22H,3H2,1-2H3/t11-/m0/s1.
What are the key properties of [(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(4-bromo-1,5-dimethylpyrazol-3-yl)methanone?
[(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(4-bromo-1,5-dimethylpyrazol-3-yl)methanone has a molecular weight of 387.13 g/mol, XLogP of 1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(4-bromo-1,5-dimethylpyrazol-3-yl)methanone is sourced from PubChem (CID 999299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).