4-nitro-5-(trifluoromethyl)-1H-pyrazole

C4H2F3N3O2 — CID 7147390

IUPAC4-nitro-5-(trifluoromethyl)-1H-pyrazole
SMILESO=[N+]([O-])c1cn[nH]c1C(F)(F)F
InChIInChI=1S/C4H2F3N3O2/c5-4(6,7)3-2(10(11)12)1-8-9-3/h1H,(H,8,9)
InChIKeyFFTRSILXQBIOTB-UHFFFAOYSA-N
MW181.07 g/mol
LogP1.34
Rot. Bonds1

About 4-nitro-5-(trifluoromethyl)-1H-pyrazole

4-nitro-5-(trifluoromethyl)-1H-pyrazole (PubChem CID 7147390) has the molecular formula C4H2F3N3O2 and a molecular weight of 181.07 g/mol. Its IUPAC name is 4-nitro-5-(trifluoromethyl)-1H-pyrazole.

Molecular Properties

Compound Name4-nitro-5-(trifluoromethyl)-1H-pyrazole
PubChem CID7147390
Molecular FormulaC4H2F3N3O2
Molecular Weight181.07 g/mol
Exact Mass181.01
IUPAC Name4-nitro-5-(trifluoromethyl)-1H-pyrazole
SMILESO=[N+]([O-])c1cn[nH]c1C(F)(F)F
InChIInChI=1S/C4H2F3N3O2/c5-4(6,7)3-2(10(11)12)1-8-9-3/h1H,(H,8,9)
InChIKeyFFTRSILXQBIOTB-UHFFFAOYSA-N
XLogP1.34
TPSA71.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.07
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

1H-Pyrazole, 3-methyl-4-nitro-
CID 79255
4-nitro-1H-pyrazole-3-carbonitrile
CID 338418
3-fluoro-4-nitro-1H-pyrazole
CID 138112739
3-(Trifluoromethyl)-1H-pyrazol-4-amine
CID 61632466
4-Nitroso-3-trifluoro-methylpyrazole
CID 129747783
5-Methyl-4-nitroso-1H-pyrazole
CID 54349593
5-(1,1-difluoroethyl)-4-nitro-1H-pyrazole
CID 155858274
(Difluoroamino)dinitromethyl pyrazole
CID 132281492
N-[(4-nitro-1H-pyrazol-5-yl)methylidene]hydroxylamine
CID 5154460
(NZ)-N-[(4-nitro-1H-pyrazol-5-yl)methylidene]hydroxylamine
CID 136870141
3-(Difluoromethyl)-1H-pyrazol-4-amine
CID 66425912
4-nitro-5-(2,2,2-trifluoroethyl)-1H-pyrazole
CID 67325173

Frequently Asked Questions

What is the IUPAC name of 4-nitro-5-(trifluoromethyl)-1H-pyrazole?
The IUPAC name of 4-nitro-5-(trifluoromethyl)-1H-pyrazole (CID 7147390) is 4-nitro-5-(trifluoromethyl)-1H-pyrazole.
What is the SMILES notation for 4-nitro-5-(trifluoromethyl)-1H-pyrazole?
The canonical SMILES for 4-nitro-5-(trifluoromethyl)-1H-pyrazole is O=[N+]([O-])c1cn[nH]c1C(F)(F)F.
What is the InChIKey of 4-nitro-5-(trifluoromethyl)-1H-pyrazole?
The InChIKey is FFTRSILXQBIOTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H2F3N3O2/c5-4(6,7)3-2(10(11)12)1-8-9-3/h1H,(H,8,9).
What are the key properties of 4-nitro-5-(trifluoromethyl)-1H-pyrazole?
4-nitro-5-(trifluoromethyl)-1H-pyrazole has a molecular weight of 181.07 g/mol, XLogP of 1.34, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-5-(trifluoromethyl)-1H-pyrazole is sourced from PubChem (CID 7147390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).