N,N-dimethyl-4-nitro-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide

C8H9F3N4O3 — CID 70115732

IUPACN,N-dimethyl-4-nitro-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide
SMILESCN(C)C(=O)c1nn(CC(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C8H9F3N4O3/c1-13(2)7(16)6-5(15(17)18)3-14(12-6)4-8(9,10)11/h3H,4H2,1-2H3
InChIKeyLKELWBLCRSTEOS-UHFFFAOYSA-N
MW266.18 g/mol
LogP1.06
Rot. Bonds3

About N,N-dimethyl-4-nitro-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide

N,N-dimethyl-4-nitro-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide (PubChem CID 70115732) has the molecular formula C8H9F3N4O3 and a molecular weight of 266.18 g/mol. Its IUPAC name is N,N-dimethyl-4-nitro-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide.

Molecular Properties

Compound NameN,N-dimethyl-4-nitro-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide
PubChem CID70115732
Molecular FormulaC8H9F3N4O3
Molecular Weight266.18 g/mol
Exact Mass266.06
IUPAC NameN,N-dimethyl-4-nitro-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide
SMILESCN(C)C(=O)c1nn(CC(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C8H9F3N4O3/c1-13(2)7(16)6-5(15(17)18)3-14(12-6)4-8(9,10)11/h3H,4H2,1-2H3
InChIKeyLKELWBLCRSTEOS-UHFFFAOYSA-N
XLogP1.06
TPSA81.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.18
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 N,N-dimethyl-4-nitro-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide?
The IUPAC name of N,N-dimethyl-4-nitro-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide (CID 70115732) is N,N-dimethyl-4-nitro-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide.
What is the SMILES notation for N,N-dimethyl-4-nitro-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide?
The canonical SMILES for N,N-dimethyl-4-nitro-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide is CN(C)C(=O)c1nn(CC(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of N,N-dimethyl-4-nitro-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide?
The InChIKey is LKELWBLCRSTEOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N4O3/c1-13(2)7(16)6-5(15(17)18)3-14(12-6)4-8(9,10)11/h3H,4H2,1-2H3.
What are the key properties of N,N-dimethyl-4-nitro-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide?
N,N-dimethyl-4-nitro-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide has a molecular weight of 266.18 g/mol, XLogP of 1.06, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-nitro-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide is sourced from PubChem (CID 70115732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).