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

C10H9F4N5O4 — CID 3292934

IUPAC1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(3-nitropyrazol-1-yl)ethanone
SMILESO=C(Cn1ccc([N+](=O)[O-])n1)N1N=C(C(F)F)CC1(O)C(F)F
InChIInChI=1S/C10H9F4N5O4/c11-8(12)5-3-10(21,9(13)14)18(15-5)7(20)4-17-2-1-6(16-17)19(22)23/h1-2,8-9,21H,3-4H2
InChIKeyBPXHKXKJVZETDU-UHFFFAOYSA-N
MW339.21 g/mol
LogP0.60
Rot. Bonds5

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

1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(3-nitropyrazol-1-yl)ethanone (PubChem CID 3292934) has the molecular formula C10H9F4N5O4 and a molecular weight of 339.21 g/mol. Its IUPAC name is 1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(3-nitropyrazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(3-nitropyrazol-1-yl)ethanone
PubChem CID3292934
Molecular FormulaC10H9F4N5O4
Molecular Weight339.21 g/mol
Exact Mass339.06
IUPAC Name1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(3-nitropyrazol-1-yl)ethanone
SMILESO=C(Cn1ccc([N+](=O)[O-])n1)N1N=C(C(F)F)CC1(O)C(F)F
InChIInChI=1S/C10H9F4N5O4/c11-8(12)5-3-10(21,9(13)14)18(15-5)7(20)4-17-2-1-6(16-17)19(22)23/h1-2,8-9,21H,3-4H2
InChIKeyBPXHKXKJVZETDU-UHFFFAOYSA-N
XLogP0.60
TPSA113.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.21
LogP ≤ 50.60
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-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(4-nitropyrazol-1-yl)ethanone
CID 4766223
1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(3-nitropyrazol-1-yl)ethanone
CID 5143772
N-methyl-2-(3-nitropyrazol-1-yl)-N-(2,2,2-trifluoroethyl)propanamide
CID 176349359
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
1-[(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(3-nitropyrazol-1-yl)ethanone
CID 1231858
1-[(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(3-nitropyrazol-1-yl)ethanone
CID 1231859
1-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(3-nitropyrazol-1-yl)ethanone
CID 1231888
1-[(5R)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(3-nitropyrazol-1-yl)ethanone
CID 1231889
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

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(3-nitropyrazol-1-yl)ethanone?
The IUPAC name of 1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(3-nitropyrazol-1-yl)ethanone (CID 3292934) is 1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(3-nitropyrazol-1-yl)ethanone.
What is the SMILES notation for 1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(3-nitropyrazol-1-yl)ethanone?
The canonical SMILES for 1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(3-nitropyrazol-1-yl)ethanone is O=C(Cn1ccc([N+](=O)[O-])n1)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-(3-nitropyrazol-1-yl)ethanone?
The InChIKey is BPXHKXKJVZETDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F4N5O4/c11-8(12)5-3-10(21,9(13)14)18(15-5)7(20)4-17-2-1-6(16-17)19(22)23/h1-2,8-9,21H,3-4H2.
What are the key properties of 1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(3-nitropyrazol-1-yl)ethanone?
1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(3-nitropyrazol-1-yl)ethanone has a molecular weight of 339.21 g/mol, XLogP of 0.60, 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-(3-nitropyrazol-1-yl)ethanone is sourced from PubChem (CID 3292934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).