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

C11H11BrF4N4O2 — CID 4748438

IUPAC[3,5-bis(difluoromethyl)-3-hydroxy-1H-pyrazol-2-yl]-(4-bromo-1,5-dimethylpyrazol-3-yl)methanone
SMILESCc1c(Br)c(C(=O)N2NC(C(F)F)=CC2(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/h3,8,10,17,22H,1-2H3
InChIKeyJHOSETZRKSAWLM-UHFFFAOYSA-N
MW387.13 g/mol
LogP1.55
Rot. Bonds3

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

[3,5-bis(difluoromethyl)-3-hydroxy-1H-pyrazol-2-yl]-(4-bromo-1,5-dimethylpyrazol-3-yl)methanone (PubChem CID 4748438) has the molecular formula C11H11BrF4N4O2 and a molecular weight of 387.13 g/mol. Its IUPAC name is [3,5-bis(difluoromethyl)-3-hydroxy-1H-pyrazol-2-yl]-(4-bromo-1,5-dimethylpyrazol-3-yl)methanone.

Molecular Properties

Compound Name[3,5-bis(difluoromethyl)-3-hydroxy-1H-pyrazol-2-yl]-(4-bromo-1,5-dimethylpyrazol-3-yl)methanone
PubChem CID4748438
Molecular FormulaC11H11BrF4N4O2
Molecular Weight387.13 g/mol
Exact Mass386.00
IUPAC Name[3,5-bis(difluoromethyl)-3-hydroxy-1H-pyrazol-2-yl]-(4-bromo-1,5-dimethylpyrazol-3-yl)methanone
SMILESCc1c(Br)c(C(=O)N2NC(C(F)F)=CC2(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/h3,8,10,17,22H,1-2H3
InChIKeyJHOSETZRKSAWLM-UHFFFAOYSA-N
XLogP1.55
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.13
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(4-bromo-1,5-dimethylpyrazol-3-yl)methanone
CID 4431001
(4-bromo-2,5-dimethylpyrazol-3-yl)-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 5053806
[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(4-bromo-2,5-dimethylpyrazol-3-yl)methanone
CID 4134175
(4-bromo-2,5-dimethylpyrazol-3-yl)-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone
CID 3563705
[(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(4-bromo-1,5-dimethylpyrazol-3-yl)methanone
CID 999299
[(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(4-bromo-1,5-dimethylpyrazol-3-yl)methanone
CID 999301
[(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(4-bromo-1,3-dimethylpyrazol-5-yl)methanone
CID 999465
[(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(4-bromo-1,3-dimethylpyrazol-5-yl)methanone
CID 999467
(4-bromo-1,3-dimethylpyrazol-5-yl)-[(5S)-5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone
CID 1226226
(4-bromo-1,3-dimethylpyrazol-5-yl)-[(5R)-5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone
CID 1226227
(4-bromo-1,5-dimethyl-1H-pyrazol-3-yl)[5-hydroxy-3-methyl-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-1-yl]methanone
CID 3591888
(2,5-dimethylpyrazol-3-yl)-[3-hydroxy-5-methyl-3-(trifluoromethyl)-1H-pyrazol-2-yl]methanone
CID 4744910

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(difluoromethyl)-3-hydroxy-1H-pyrazol-2-yl]-(4-bromo-1,5-dimethylpyrazol-3-yl)methanone?
The IUPAC name of [3,5-bis(difluoromethyl)-3-hydroxy-1H-pyrazol-2-yl]-(4-bromo-1,5-dimethylpyrazol-3-yl)methanone (CID 4748438) is [3,5-bis(difluoromethyl)-3-hydroxy-1H-pyrazol-2-yl]-(4-bromo-1,5-dimethylpyrazol-3-yl)methanone.
What is the SMILES notation for [3,5-bis(difluoromethyl)-3-hydroxy-1H-pyrazol-2-yl]-(4-bromo-1,5-dimethylpyrazol-3-yl)methanone?
The canonical SMILES for [3,5-bis(difluoromethyl)-3-hydroxy-1H-pyrazol-2-yl]-(4-bromo-1,5-dimethylpyrazol-3-yl)methanone is Cc1c(Br)c(C(=O)N2NC(C(F)F)=CC2(O)C(F)F)nn1C.
What is the InChIKey of [3,5-bis(difluoromethyl)-3-hydroxy-1H-pyrazol-2-yl]-(4-bromo-1,5-dimethylpyrazol-3-yl)methanone?
The InChIKey is JHOSETZRKSAWLM-UHFFFAOYSA-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/h3,8,10,17,22H,1-2H3.
What are the key properties of [3,5-bis(difluoromethyl)-3-hydroxy-1H-pyrazol-2-yl]-(4-bromo-1,5-dimethylpyrazol-3-yl)methanone?
[3,5-bis(difluoromethyl)-3-hydroxy-1H-pyrazol-2-yl]-(4-bromo-1,5-dimethylpyrazol-3-yl)methanone has a molecular weight of 387.13 g/mol, XLogP of 1.55, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(difluoromethyl)-3-hydroxy-1H-pyrazol-2-yl]-(4-bromo-1,5-dimethylpyrazol-3-yl)methanone is sourced from PubChem (CID 4748438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).