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

C10H9F4N5O4 — CID 1231858

IUPAC1-[(5S)-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)C[C@]1(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/t10-/m0/s1
InChIKeyBPXHKXKJVZETDU-JTQLQIEISA-N
MW339.21 g/mol
LogP0.60
Rot. Bonds5

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

1-[(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(3-nitropyrazol-1-yl)ethanone (PubChem CID 1231858) has the molecular formula C10H9F4N5O4 and a molecular weight of 339.21 g/mol. Its IUPAC name is 1-[(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(3-nitropyrazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(3-nitropyrazol-1-yl)ethanone
PubChem CID1231858
Molecular FormulaC10H9F4N5O4
Molecular Weight339.21 g/mol
Exact Mass339.06
IUPAC Name1-[(5S)-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)C[C@]1(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/t10-/m0/s1
InChIKeyBPXHKXKJVZETDU-JTQLQIEISA-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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Frequently Asked Questions

What is the IUPAC name of 1-[(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(3-nitropyrazol-1-yl)ethanone?
The IUPAC name of 1-[(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(3-nitropyrazol-1-yl)ethanone (CID 1231858) is 1-[(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(3-nitropyrazol-1-yl)ethanone.
What is the SMILES notation for 1-[(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(3-nitropyrazol-1-yl)ethanone?
The canonical SMILES for 1-[(5S)-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)C[C@]1(O)C(F)F.
What is the InChIKey of 1-[(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(3-nitropyrazol-1-yl)ethanone?
The InChIKey is BPXHKXKJVZETDU-JTQLQIEISA-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/t10-/m0/s1.
What are the key properties of 1-[(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(3-nitropyrazol-1-yl)ethanone?
1-[(5S)-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-[(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(3-nitropyrazol-1-yl)ethanone is sourced from PubChem (CID 1231858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).