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

C10H9BrF4N4O2 — CID 5195007

IUPAC[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(4-bromo-1-methylpyrazol-3-yl)methanone
SMILESCn1cc(Br)c(C(=O)N2N=C(C(F)F)CC2(O)C(F)F)n1
InChIInChI=1S/C10H9BrF4N4O2/c1-18-3-4(11)6(17-18)8(20)19-10(21,9(14)15)2-5(16-19)7(12)13/h3,7,9,21H,2H2,1H3
InChIKeyXTJINYRXIVFLJI-UHFFFAOYSA-N
MW373.10 g/mol
LogP1.60
Rot. Bonds3

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

[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(4-bromo-1-methylpyrazol-3-yl)methanone (PubChem CID 5195007) has the molecular formula C10H9BrF4N4O2 and a molecular weight of 373.10 g/mol. Its IUPAC name is [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(4-bromo-1-methylpyrazol-3-yl)methanone.

Molecular Properties

Compound Name[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(4-bromo-1-methylpyrazol-3-yl)methanone
PubChem CID5195007
Molecular FormulaC10H9BrF4N4O2
Molecular Weight373.10 g/mol
Exact Mass371.98
IUPAC Name[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(4-bromo-1-methylpyrazol-3-yl)methanone
SMILESCn1cc(Br)c(C(=O)N2N=C(C(F)F)CC2(O)C(F)F)n1
InChIInChI=1S/C10H9BrF4N4O2/c1-18-3-4(11)6(17-18)8(20)19-10(21,9(14)15)2-5(16-19)7(12)13/h3,7,9,21H,2H2,1H3
InChIKeyXTJINYRXIVFLJI-UHFFFAOYSA-N
XLogP1.60
TPSA70.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.10
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4-bromo-2-methylpyrazol-3-yl)-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 4071115
[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(4-bromo-2-methylpyrazol-3-yl)methanone
CID 4103503
[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
1-[(4-bromo-1-methyl-1H-pyrazol-3-yl)carbonyl]-3-methyl-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-ol
CID 3604137
[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(4-bromo-2,5-dimethylpyrazol-3-yl)methanone
CID 4134175
[(3R,3aS)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(4-bromo-1-methylpyrazol-3-yl)methanone
CID 1222820
2-[(4-bromo-1-methyl-1H-pyrazol-3-yl)carbonyl]-3-(trifluoromethyl)-3,3a,4,5,6,7-hexahydro-2H-indazol-3-ol
CID 4249223
[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(1-methylpyrazol-3-yl)methanone
CID 4534181
[5-hydroxy-3-methyl-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-1-yl](4-iodo-1-methyl-1H-pyrazol-3-yl)methanone
CID 5106945
{1-[(4-bromo-1H-pyrazol-1-yl)methyl]-1H-pyrazol-3-yl}[5-(difluoromethyl)-5-hydroxy-3-methyl-4,5-dihydro-1H-pyrazol-1-yl]methanone
CID 17021330
2-(4-bromo-5-methyl-1H-pyrazol-1-yl)-1-[5-hydroxy-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-1-yl]ethanone
CID 17023747

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(4-bromo-1-methylpyrazol-3-yl)methanone?
The IUPAC name of [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(4-bromo-1-methylpyrazol-3-yl)methanone (CID 5195007) is [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(4-bromo-1-methylpyrazol-3-yl)methanone.
What is the SMILES notation for [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(4-bromo-1-methylpyrazol-3-yl)methanone?
The canonical SMILES for [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(4-bromo-1-methylpyrazol-3-yl)methanone is Cn1cc(Br)c(C(=O)N2N=C(C(F)F)CC2(O)C(F)F)n1.
What is the InChIKey of [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(4-bromo-1-methylpyrazol-3-yl)methanone?
The InChIKey is XTJINYRXIVFLJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrF4N4O2/c1-18-3-4(11)6(17-18)8(20)19-10(21,9(14)15)2-5(16-19)7(12)13/h3,7,9,21H,2H2,1H3.
What are the key properties of [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(4-bromo-1-methylpyrazol-3-yl)methanone?
[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(4-bromo-1-methylpyrazol-3-yl)methanone has a molecular weight of 373.10 g/mol, XLogP of 1.60, 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]-(4-bromo-1-methylpyrazol-3-yl)methanone is sourced from PubChem (CID 5195007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).