N,N-dimethyl-1-(4-nitrophenyl)-3-(trifluoromethyl)pyrazol-4-amine

C12H11F3N4O2 — CID 54127017

IUPACN,N-dimethyl-1-(4-nitrophenyl)-3-(trifluoromethyl)pyrazol-4-amine
SMILESCN(C)c1cn(-c2ccc([N+](=O)[O-])cc2)nc1C(F)(F)F
InChIInChI=1S/C12H11F3N4O2/c1-17(2)10-7-18(16-11(10)12(13,14)15)8-3-5-9(6-4-8)19(20)21/h3-7H,1-2H3
InChIKeyNRRLDZDNSHWVLA-UHFFFAOYSA-N
MW300.24 g/mol
LogP2.87
Rot. Bonds3

About N,N-dimethyl-1-(4-nitrophenyl)-3-(trifluoromethyl)pyrazol-4-amine

N,N-dimethyl-1-(4-nitrophenyl)-3-(trifluoromethyl)pyrazol-4-amine (PubChem CID 54127017) has the molecular formula C12H11F3N4O2 and a molecular weight of 300.24 g/mol. Its IUPAC name is N,N-dimethyl-1-(4-nitrophenyl)-3-(trifluoromethyl)pyrazol-4-amine.

Molecular Properties

Compound NameN,N-dimethyl-1-(4-nitrophenyl)-3-(trifluoromethyl)pyrazol-4-amine
PubChem CID54127017
Molecular FormulaC12H11F3N4O2
Molecular Weight300.24 g/mol
Exact Mass300.08
IUPAC NameN,N-dimethyl-1-(4-nitrophenyl)-3-(trifluoromethyl)pyrazol-4-amine
SMILESCN(C)c1cn(-c2ccc([N+](=O)[O-])cc2)nc1C(F)(F)F
InChIInChI=1S/C12H11F3N4O2/c1-17(2)10-7-18(16-11(10)12(13,14)15)8-3-5-9(6-4-8)19(20)21/h3-7H,1-2H3
InChIKeyNRRLDZDNSHWVLA-UHFFFAOYSA-N
XLogP2.87
TPSA64.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.24
LogP ≤ 52.87
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-1-(4-nitrophenyl)-3-(trifluoromethyl)pyrazol-4-amine?
The IUPAC name of N,N-dimethyl-1-(4-nitrophenyl)-3-(trifluoromethyl)pyrazol-4-amine (CID 54127017) is N,N-dimethyl-1-(4-nitrophenyl)-3-(trifluoromethyl)pyrazol-4-amine.
What is the SMILES notation for N,N-dimethyl-1-(4-nitrophenyl)-3-(trifluoromethyl)pyrazol-4-amine?
The canonical SMILES for N,N-dimethyl-1-(4-nitrophenyl)-3-(trifluoromethyl)pyrazol-4-amine is CN(C)c1cn(-c2ccc([N+](=O)[O-])cc2)nc1C(F)(F)F.
What is the InChIKey of N,N-dimethyl-1-(4-nitrophenyl)-3-(trifluoromethyl)pyrazol-4-amine?
The InChIKey is NRRLDZDNSHWVLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N4O2/c1-17(2)10-7-18(16-11(10)12(13,14)15)8-3-5-9(6-4-8)19(20)21/h3-7H,1-2H3.
What are the key properties of N,N-dimethyl-1-(4-nitrophenyl)-3-(trifluoromethyl)pyrazol-4-amine?
N,N-dimethyl-1-(4-nitrophenyl)-3-(trifluoromethyl)pyrazol-4-amine has a molecular weight of 300.24 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1-(4-nitrophenyl)-3-(trifluoromethyl)pyrazol-4-amine is sourced from PubChem (CID 54127017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).