1-[5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(3-methyl-4-nitropyrazol-1-yl)ethanone

C10H10F3N5O4 — CID 17024475

IUPAC1-[5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(3-methyl-4-nitropyrazol-1-yl)ethanone
SMILESCc1nn(CC(=O)N2N=CCC2(O)C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C10H10F3N5O4/c1-6-7(18(21)22)4-16(15-6)5-8(19)17-9(20,2-3-14-17)10(11,12)13/h3-4,20H,2,5H2,1H3
InChIKeyBEOMKHKDMDEMKH-UHFFFAOYSA-N
MW321.22 g/mol
LogP0.57
Rot. Bonds3

About 1-[5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(3-methyl-4-nitropyrazol-1-yl)ethanone

1-[5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(3-methyl-4-nitropyrazol-1-yl)ethanone (PubChem CID 17024475) has the molecular formula C10H10F3N5O4 and a molecular weight of 321.22 g/mol. Its IUPAC name is 1-[5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(3-methyl-4-nitropyrazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(3-methyl-4-nitropyrazol-1-yl)ethanone
PubChem CID17024475
Molecular FormulaC10H10F3N5O4
Molecular Weight321.22 g/mol
Exact Mass321.07
IUPAC Name1-[5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(3-methyl-4-nitropyrazol-1-yl)ethanone
SMILESCc1nn(CC(=O)N2N=CCC2(O)C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C10H10F3N5O4/c1-6-7(18(21)22)4-16(15-6)5-8(19)17-9(20,2-3-14-17)10(11,12)13/h3-4,20H,2,5H2,1H3
InChIKeyBEOMKHKDMDEMKH-UHFFFAOYSA-N
XLogP0.57
TPSA113.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.22
LogP ≤ 50.57
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-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(4-nitropyrazol-1-yl)ethanone
CID 4766223
[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(1-methyl-4-nitropyrazol-3-yl)methanone
CID 3266685
1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethanone
CID 4161902
1-[5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 3659554
3-ethyl-1-({4-nitro-1-methyl-1H-pyrazol-3-yl}carbonyl)-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-ol
CID 3267089
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone
CID 3419422
3-methyl-1-[(3-methyl-1H-pyrazol-1-yl)acetyl]-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-ol
CID 4765801
Ethane;1-ethyl-4-nitro-3-(trifluoromethyl)pyrazole
CID 170591783
2-(3-methyl-4-nitro-1H-pyrazol-1-yl)propanoic acid
CID 16394829
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone
CID 843509
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[(5R)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone
CID 843510
[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(1-methyl-4-nitropyrazol-3-yl)methanone
CID 1222825

Frequently Asked Questions

What is the IUPAC name of 1-[5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(3-methyl-4-nitropyrazol-1-yl)ethanone?
The IUPAC name of 1-[5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(3-methyl-4-nitropyrazol-1-yl)ethanone (CID 17024475) is 1-[5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(3-methyl-4-nitropyrazol-1-yl)ethanone.
What is the SMILES notation for 1-[5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(3-methyl-4-nitropyrazol-1-yl)ethanone?
The canonical SMILES for 1-[5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(3-methyl-4-nitropyrazol-1-yl)ethanone is Cc1nn(CC(=O)N2N=CCC2(O)C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 1-[5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(3-methyl-4-nitropyrazol-1-yl)ethanone?
The InChIKey is BEOMKHKDMDEMKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3N5O4/c1-6-7(18(21)22)4-16(15-6)5-8(19)17-9(20,2-3-14-17)10(11,12)13/h3-4,20H,2,5H2,1H3.
What are the key properties of 1-[5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(3-methyl-4-nitropyrazol-1-yl)ethanone?
1-[5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(3-methyl-4-nitropyrazol-1-yl)ethanone has a molecular weight of 321.22 g/mol, XLogP of 0.57, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(3-methyl-4-nitropyrazol-1-yl)ethanone is sourced from PubChem (CID 17024475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).