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

C11H10BrF4N5O4 — CID 4774080

IUPAC1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)ethanone
SMILESCc1c(Br)c([N+](=O)[O-])nn1CC(=O)N1N=C(C(F)F)CC1(O)C(F)F
InChIInChI=1S/C11H10BrF4N5O4/c1-4-7(12)9(21(24)25)18-19(4)3-6(22)20-11(23,10(15)16)2-5(17-20)8(13)14/h8,10,23H,2-3H2,1H3
InChIKeyOZIJCBTUIPYWIK-UHFFFAOYSA-N
MW432.13 g/mol
LogP1.67
Rot. Bonds5

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

1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)ethanone (PubChem CID 4774080) has the molecular formula C11H10BrF4N5O4 and a molecular weight of 432.13 g/mol. Its IUPAC name is 1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)ethanone
PubChem CID4774080
Molecular FormulaC11H10BrF4N5O4
Molecular Weight432.13 g/mol
Exact Mass430.99
IUPAC Name1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)ethanone
SMILESCc1c(Br)c([N+](=O)[O-])nn1CC(=O)N1N=C(C(F)F)CC1(O)C(F)F
InChIInChI=1S/C11H10BrF4N5O4/c1-4-7(12)9(21(24)25)18-19(4)3-6(22)20-11(23,10(15)16)2-5(17-20)8(13)14/h8,10,23H,2-3H2,1H3
InChIKeyOZIJCBTUIPYWIK-UHFFFAOYSA-N
XLogP1.67
TPSA113.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.13
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-({3-nitro-5-methyl-1H-pyrazol-1-yl}acetyl)-3-methyl-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-ol
CID 4766135
1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(5-methyl-3-nitropyrazol-1-yl)ethanone
CID 4766099
2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone
CID 4645280
1-[(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(5-methyl-3-nitropyrazol-1-yl)ethanone
CID 1231843
1-[(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(5-methyl-3-nitropyrazol-1-yl)ethanone
CID 1231844
2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-1-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone
CID 1231870
2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-1-[(5R)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone
CID 1231871
1-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(5-methyl-3-nitropyrazol-1-yl)ethanone
CID 1235905
1-[(5R)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(5-methyl-3-nitropyrazol-1-yl)ethanone
CID 1235906
1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-(5-methyl-3-nitro-1H-pyrazol-1-yl)propan-1-one
CID 17022151
1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-(5-methyl-3-nitro-1H-pyrazol-1-yl)butan-1-one
CID 17022200
1-[5-(difluoromethyl)-5-hydroxy-3-methyl-4,5-dihydro-1H-pyrazol-1-yl]-2-(5-methyl-3-nitro-1H-pyrazol-1-yl)propan-1-one
CID 17022206

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)ethanone?
The IUPAC name of 1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)ethanone (CID 4774080) is 1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)ethanone.
What is the SMILES notation for 1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)ethanone?
The canonical SMILES for 1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)ethanone is Cc1c(Br)c([N+](=O)[O-])nn1CC(=O)N1N=C(C(F)F)CC1(O)C(F)F.
What is the InChIKey of 1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)ethanone?
The InChIKey is OZIJCBTUIPYWIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrF4N5O4/c1-4-7(12)9(21(24)25)18-19(4)3-6(22)20-11(23,10(15)16)2-5(17-20)8(13)14/h8,10,23H,2-3H2,1H3.
What are the key properties of 1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)ethanone?
1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)ethanone has a molecular weight of 432.13 g/mol, XLogP of 1.67, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)ethanone is sourced from PubChem (CID 4774080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).