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

C12H13F4N5O4 — CID 17021306

IUPAC1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-methyl-2-(4-nitropyrazol-1-yl)propan-1-one
SMILESCC(C)(C(=O)N1N=C(C(F)F)CC1(O)C(F)F)n1cc([N+](=O)[O-])cn1
InChIInChI=1S/C12H13F4N5O4/c1-11(2,19-5-6(4-17-19)21(24)25)10(22)20-12(23,9(15)16)3-7(18-20)8(13)14/h4-5,8-9,23H,3H2,1-2H3
InChIKeyNIDNUABKXVJIKU-UHFFFAOYSA-N
MW367.26 g/mol
LogP1.33
Rot. Bonds5

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

1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-methyl-2-(4-nitropyrazol-1-yl)propan-1-one (PubChem CID 17021306) has the molecular formula C12H13F4N5O4 and a molecular weight of 367.26 g/mol. Its IUPAC name is 1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-methyl-2-(4-nitropyrazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-methyl-2-(4-nitropyrazol-1-yl)propan-1-one
PubChem CID17021306
Molecular FormulaC12H13F4N5O4
Molecular Weight367.26 g/mol
Exact Mass367.09
IUPAC Name1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-methyl-2-(4-nitropyrazol-1-yl)propan-1-one
SMILESCC(C)(C(=O)N1N=C(C(F)F)CC1(O)C(F)F)n1cc([N+](=O)[O-])cn1
InChIInChI=1S/C12H13F4N5O4/c1-11(2,19-5-6(4-17-19)21(24)25)10(22)20-12(23,9(15)16)3-7(18-20)8(13)14/h4-5,8-9,23H,3H2,1-2H3
InChIKeyNIDNUABKXVJIKU-UHFFFAOYSA-N
XLogP1.33
TPSA113.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.26
LogP ≤ 51.33
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
1-[5-hydroxy-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-(3-methyl-4-nitro-1H-pyrazol-1-yl)ethanone
CID 17024475
1-[(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(4-nitropyrazol-1-yl)ethanone
CID 1235900
1-[(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(4-nitropyrazol-1-yl)ethanone
CID 1235901
1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methyl-2-(4-nitropyrazol-1-yl)propan-1-one
CID 4774726
1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-methyl-3-(4-nitro-1H-pyrazol-1-yl)propan-1-one
CID 4774739
1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-(4-nitro-1H-pyrazol-1-yl)propan-1-one
CID 17021228
1-[5-(difluoromethyl)-5-hydroxy-3-methyl-4,5-dihydro-1H-pyrazol-1-yl]-2-(4-nitro-1H-pyrazol-1-yl)propan-1-one
CID 17021253
1-[3,5-bis(difluoromethyl)-5-hydroxy-4,5-dihydro-1H-pyrazol-1-yl]-2-(4-nitro-1H-pyrazol-1-yl)propan-1-one
CID 17021269
1-[5-(difluoromethyl)-5-hydroxy-3-methyl-4,5-dihydro-1H-pyrazol-1-yl]-2-methyl-2-(4-nitro-1H-pyrazol-1-yl)propan-1-one
CID 17021298
1-[3,5-Bis(difluoromethyl)-5-hydroxy-4,5-dihydro-1H-pyrazol-1-YL]-2-methyl-3-(4-nitro-1H-pyrazol-1-YL)-1-propanone
CID 17021351
1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-(4-nitro-1H-pyrazol-1-yl)butan-1-one
CID 17022245

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-methyl-2-(4-nitropyrazol-1-yl)propan-1-one?
The IUPAC name of 1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-methyl-2-(4-nitropyrazol-1-yl)propan-1-one (CID 17021306) is 1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-methyl-2-(4-nitropyrazol-1-yl)propan-1-one.
What is the SMILES notation for 1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-methyl-2-(4-nitropyrazol-1-yl)propan-1-one?
The canonical SMILES for 1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-methyl-2-(4-nitropyrazol-1-yl)propan-1-one is CC(C)(C(=O)N1N=C(C(F)F)CC1(O)C(F)F)n1cc([N+](=O)[O-])cn1.
What is the InChIKey of 1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-methyl-2-(4-nitropyrazol-1-yl)propan-1-one?
The InChIKey is NIDNUABKXVJIKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F4N5O4/c1-11(2,19-5-6(4-17-19)21(24)25)10(22)20-12(23,9(15)16)3-7(18-20)8(13)14/h4-5,8-9,23H,3H2,1-2H3.
What are the key properties of 1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-methyl-2-(4-nitropyrazol-1-yl)propan-1-one?
1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-methyl-2-(4-nitropyrazol-1-yl)propan-1-one has a molecular weight of 367.26 g/mol, XLogP of 1.33, 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-methyl-2-(4-nitropyrazol-1-yl)propan-1-one is sourced from PubChem (CID 17021306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).