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

C9H8F3N5O4 — CID 40646820

IUPAC1-[(5R)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(3-nitropyrazol-1-yl)ethanone
SMILESO=C(Cn1ccc([N+](=O)[O-])n1)N1N=CC[C@@]1(O)C(F)(F)F
InChIInChI=1S/C9H8F3N5O4/c10-9(11,12)8(19)2-3-13-16(8)7(18)5-15-4-1-6(14-15)17(20)21/h1,3-4,19H,2,5H2/t8-/m1/s1
InChIKeyJBMDTEGUJBZUPD-MRVPVSSYSA-N
MW307.19 g/mol
LogP0.26
Rot. Bonds3

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

1-[(5R)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(3-nitropyrazol-1-yl)ethanone (PubChem CID 40646820) has the molecular formula C9H8F3N5O4 and a molecular weight of 307.19 g/mol. Its IUPAC name is 1-[(5R)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(3-nitropyrazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[(5R)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(3-nitropyrazol-1-yl)ethanone
PubChem CID40646820
Molecular FormulaC9H8F3N5O4
Molecular Weight307.19 g/mol
Exact Mass307.05
IUPAC Name1-[(5R)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(3-nitropyrazol-1-yl)ethanone
SMILESO=C(Cn1ccc([N+](=O)[O-])n1)N1N=CC[C@@]1(O)C(F)(F)F
InChIInChI=1S/C9H8F3N5O4/c10-9(11,12)8(19)2-3-13-16(8)7(18)5-15-4-1-6(14-15)17(20)21/h1,3-4,19H,2,5H2/t8-/m1/s1
InChIKeyJBMDTEGUJBZUPD-MRVPVSSYSA-N
XLogP0.26
TPSA113.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.19
LogP ≤ 50.26
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-[(5R)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(3-nitropyrazol-1-yl)ethanone?
The IUPAC name of 1-[(5R)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(3-nitropyrazol-1-yl)ethanone (CID 40646820) is 1-[(5R)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(3-nitropyrazol-1-yl)ethanone.
What is the SMILES notation for 1-[(5R)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(3-nitropyrazol-1-yl)ethanone?
The canonical SMILES for 1-[(5R)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(3-nitropyrazol-1-yl)ethanone is O=C(Cn1ccc([N+](=O)[O-])n1)N1N=CC[C@@]1(O)C(F)(F)F.
What is the InChIKey of 1-[(5R)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(3-nitropyrazol-1-yl)ethanone?
The InChIKey is JBMDTEGUJBZUPD-MRVPVSSYSA-N. The full InChI is InChI=1S/C9H8F3N5O4/c10-9(11,12)8(19)2-3-13-16(8)7(18)5-15-4-1-6(14-15)17(20)21/h1,3-4,19H,2,5H2/t8-/m1/s1.
What are the key properties of 1-[(5R)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(3-nitropyrazol-1-yl)ethanone?
1-[(5R)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(3-nitropyrazol-1-yl)ethanone has a molecular weight of 307.19 g/mol, XLogP of 0.26, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5R)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(3-nitropyrazol-1-yl)ethanone is sourced from PubChem (CID 40646820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).