1-methyl-4-nitro-3-(trifluoromethyl)pyrazole

C5H4F3N3O2 — CID 50896814

IUPAC1-methyl-4-nitro-3-(trifluoromethyl)pyrazole
SMILESCn1cc([N+](=O)[O-])c(C(F)(F)F)n1
InChIInChI=1S/C5H4F3N3O2/c1-10-2-3(11(12)13)4(9-10)5(6,7)8/h2H,1H3
InChIKeyCPAWJRRAMLWWHW-UHFFFAOYSA-N
MW195.10 g/mol
LogP1.35
Rot. Bonds1

About 1-methyl-4-nitro-3-(trifluoromethyl)pyrazole

1-methyl-4-nitro-3-(trifluoromethyl)pyrazole (PubChem CID 50896814) has the molecular formula C5H4F3N3O2 and a molecular weight of 195.10 g/mol. Its IUPAC name is 1-methyl-4-nitro-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name1-methyl-4-nitro-3-(trifluoromethyl)pyrazole
PubChem CID50896814
Molecular FormulaC5H4F3N3O2
Molecular Weight195.10 g/mol
Exact Mass195.03
IUPAC Name1-methyl-4-nitro-3-(trifluoromethyl)pyrazole
SMILESCn1cc([N+](=O)[O-])c(C(F)(F)F)n1
InChIInChI=1S/C5H4F3N3O2/c1-10-2-3(11(12)13)4(9-10)5(6,7)8/h2H,1H3
InChIKeyCPAWJRRAMLWWHW-UHFFFAOYSA-N
XLogP1.35
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.10
LogP ≤ 51.35
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-methyl-4-nitro-1H-pyrazole
CID 19895
1,3-Dimethyl-4-nitro-1H-pyrazole
CID 702892
1-(difluoromethyl)-4-nitro-1H-pyrazole
CID 7017245
1-(2-fluoroethyl)-4-nitro-1H-pyrazole
CID 58464989
1-(Methyl-D3)-4-nitro-1H-pyrazole
CID 71743617
1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-amine hydrochloride
CID 75480753
3-(chloromethyl)-1-methyl-4-nitro-1H-pyrazole
CID 137944970
1,5-Dimethyl-4-nitro-1H-pyrazole
CID 544647
1-Methyl-3-(trifluoromethyl)-1H-pyrazol-4-amine
CID 19620734
1-Methyl-4-nitro-1H-pyrazole-3-carbonitrile
CID 535951
1-methyl-4-nitro-1H-pyrazole-5-carbonitrile
CID 1548563
1-(1-methyl-4-nitro-1H-pyrazol-3-yl)methanamine hydrochloride
CID 154869173

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-nitro-3-(trifluoromethyl)pyrazole?
The IUPAC name of 1-methyl-4-nitro-3-(trifluoromethyl)pyrazole (CID 50896814) is 1-methyl-4-nitro-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 1-methyl-4-nitro-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 1-methyl-4-nitro-3-(trifluoromethyl)pyrazole is Cn1cc([N+](=O)[O-])c(C(F)(F)F)n1.
What is the InChIKey of 1-methyl-4-nitro-3-(trifluoromethyl)pyrazole?
The InChIKey is CPAWJRRAMLWWHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4F3N3O2/c1-10-2-3(11(12)13)4(9-10)5(6,7)8/h2H,1H3.
What are the key properties of 1-methyl-4-nitro-3-(trifluoromethyl)pyrazole?
1-methyl-4-nitro-3-(trifluoromethyl)pyrazole has a molecular weight of 195.10 g/mol, XLogP of 1.35, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-nitro-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 50896814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).