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

C14H17F4N5O4 — CID 19519017

IUPAC1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methylpropan-1-one
SMILESCc1nn(CC(C)C(=O)N2N=C(C(F)F)CC2(O)C(F)F)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C14H17F4N5O4/c1-6(5-21-8(3)10(23(26)27)7(2)19-21)12(24)22-14(25,13(17)18)4-9(20-22)11(15)16/h6,11,13,25H,4-5H2,1-3H3
InChIKeyJQMIQACFMWFAKW-UHFFFAOYSA-N
MW395.31 g/mol
LogP1.85
Rot. Bonds6

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

1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methylpropan-1-one (PubChem CID 19519017) has the molecular formula C14H17F4N5O4 and a molecular weight of 395.31 g/mol. Its IUPAC name is 1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methylpropan-1-one
PubChem CID19519017
Molecular FormulaC14H17F4N5O4
Molecular Weight395.31 g/mol
Exact Mass395.12
IUPAC Name1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methylpropan-1-one
SMILESCc1nn(CC(C)C(=O)N2N=C(C(F)F)CC2(O)C(F)F)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C14H17F4N5O4/c1-6(5-21-8(3)10(23(26)27)7(2)19-21)12(24)22-14(25,13(17)18)4-9(20-22)11(15)16/h6,11,13,25H,4-5H2,1-3H3
InChIKeyJQMIQACFMWFAKW-UHFFFAOYSA-N
XLogP1.85
TPSA113.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.31
LogP ≤ 51.85
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-(5-methyl-3-nitropyrazol-1-yl)ethanone
CID 4766099
1-[(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethanone
CID 1000128
1-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-2-ol
CID 60878381
1-[(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-3-(4-chloro-3,5-dimethylpyrazol-1-yl)propan-1-one
CID 40622127
1-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-methyl-3-(4-nitropyrazol-1-yl)propan-1-one
CID 19580864
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methyl-N-(4-methyl-3,5-dinitrophenyl)propanamide
CID 19562274
1-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-2-amine
CID 102689139
1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(4-nitrophenyl)ethanone
CID 5155659
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2-fluorophenyl)-2-methylpropanamide
CID 4865180
[(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(4-bromo-1,5-dimethylpyrazol-3-yl)methanone
CID 999299
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methyl-N-(3-propan-2-yloxypropyl)propanamide
CID 19562358
2-amino-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoic acid
CID 64581687

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methylpropan-1-one?
The IUPAC name of 1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methylpropan-1-one (CID 19519017) is 1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methylpropan-1-one.
What is the SMILES notation for 1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methylpropan-1-one?
The canonical SMILES for 1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methylpropan-1-one is Cc1nn(CC(C)C(=O)N2N=C(C(F)F)CC2(O)C(F)F)c(C)c1[N+](=O)[O-].
What is the InChIKey of 1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methylpropan-1-one?
The InChIKey is JQMIQACFMWFAKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F4N5O4/c1-6(5-21-8(3)10(23(26)27)7(2)19-21)12(24)22-14(25,13(17)18)4-9(20-22)11(15)16/h6,11,13,25H,4-5H2,1-3H3.
What are the key properties of 1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methylpropan-1-one?
1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methylpropan-1-one has a molecular weight of 395.31 g/mol, XLogP of 1.85, 6 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]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methylpropan-1-one is sourced from PubChem (CID 19519017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).