3-nitro-1-propan-2-yl-5-(trifluoromethyl)pyrazole

C7H8F3N3O2 — CID 25248702

IUPAC3-nitro-1-propan-2-yl-5-(trifluoromethyl)pyrazole
SMILESCC(C)n1nc([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C7H8F3N3O2/c1-4(2)12-5(7(8,9)10)3-6(11-12)13(14)15/h3-4H,1-2H3
InChIKeyTXGGGMROASTGGS-UHFFFAOYSA-N
MW223.15 g/mol
LogP2.39
Rot. Bonds2

About 3-nitro-1-propan-2-yl-5-(trifluoromethyl)pyrazole

3-nitro-1-propan-2-yl-5-(trifluoromethyl)pyrazole (PubChem CID 25248702) has the molecular formula C7H8F3N3O2 and a molecular weight of 223.15 g/mol. Its IUPAC name is 3-nitro-1-propan-2-yl-5-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name3-nitro-1-propan-2-yl-5-(trifluoromethyl)pyrazole
PubChem CID25248702
Molecular FormulaC7H8F3N3O2
Molecular Weight223.15 g/mol
Exact Mass223.06
IUPAC Name3-nitro-1-propan-2-yl-5-(trifluoromethyl)pyrazole
SMILESCC(C)n1nc([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C7H8F3N3O2/c1-4(2)12-5(7(8,9)10)3-6(11-12)13(14)15/h3-4H,1-2H3
InChIKeyTXGGGMROASTGGS-UHFFFAOYSA-N
XLogP2.39
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.15
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

1,5-dimethyl-3-nitro-1H-pyrazole
CID 7017836
1-(2,2-difluoroethyl)-3-methyl-5-nitro-1H-pyrazole
CID 25247562
1-ethyl-5-(trifluoromethyl)-1H-pyrazol-3-amine
CID 25247986
1-(difluoromethyl)-5-methyl-3-nitro-1H-pyrazole
CID 50896590
1-Isopropyl-5-(trifluoromethyl)-1H-pyrazol-3-amine
CID 79873269
5-((3,3-Difluoroazetidin-1-yl)methyl)-1-methyl-3-nitro-1H-pyrazole
CID 86661232
2-Nitro-5-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine
CID 86683996
5-(2,2-Difluoroethyl)-2-nitro-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine
CID 86684002
N,N-dihydroxy-2-methyl-5-(trifluoromethyl)pyrazol-3-amine
CID 117647827
3,4-Dinitro-1-propan-2-yl-5-(trifluoromethyl)pyrazole
CID 154636533
1-(Difluoromethyl)-5-ethyl-3-nitropyrazole
CID 162721858
1-[(3,3-Difluorocyclobutyl)methyl]-4-fluoro-5-methyl-3-nitropyrazole
CID 171484568

Frequently Asked Questions

What is the IUPAC name of 3-nitro-1-propan-2-yl-5-(trifluoromethyl)pyrazole?
The IUPAC name of 3-nitro-1-propan-2-yl-5-(trifluoromethyl)pyrazole (CID 25248702) is 3-nitro-1-propan-2-yl-5-(trifluoromethyl)pyrazole.
What is the SMILES notation for 3-nitro-1-propan-2-yl-5-(trifluoromethyl)pyrazole?
The canonical SMILES for 3-nitro-1-propan-2-yl-5-(trifluoromethyl)pyrazole is CC(C)n1nc([N+](=O)[O-])cc1C(F)(F)F.
What is the InChIKey of 3-nitro-1-propan-2-yl-5-(trifluoromethyl)pyrazole?
The InChIKey is TXGGGMROASTGGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F3N3O2/c1-4(2)12-5(7(8,9)10)3-6(11-12)13(14)15/h3-4H,1-2H3.
What are the key properties of 3-nitro-1-propan-2-yl-5-(trifluoromethyl)pyrazole?
3-nitro-1-propan-2-yl-5-(trifluoromethyl)pyrazole has a molecular weight of 223.15 g/mol, XLogP of 2.39, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-1-propan-2-yl-5-(trifluoromethyl)pyrazole is sourced from PubChem (CID 25248702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).