N-[3,5-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-2-(4-nitropyrazol-1-yl)butanamide

C20H21F3N6O3 — CID 19551746

IUPACN-[3,5-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-2-(4-nitropyrazol-1-yl)butanamide
SMILESCCC(C(=O)Nc1c(C)nn(Cc2cccc(C(F)(F)F)c2)c1C)n1cc([N+](=O)[O-])cn1
InChIInChI=1S/C20H21F3N6O3/c1-4-17(28-11-16(9-24-28)29(31)32)19(30)25-18-12(2)26-27(13(18)3)10-14-6-5-7-15(8-14)20(21,22)23/h5-9,11,17H,4,10H2,1-3H3,(H,25,30)
InChIKeyGNZRNBJYPDTAJL-UHFFFAOYSA-N
MW450.42 g/mol
LogP4.26
Rot. Bonds7

About N-[3,5-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-2-(4-nitropyrazol-1-yl)butanamide

N-[3,5-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-2-(4-nitropyrazol-1-yl)butanamide (PubChem CID 19551746) has the molecular formula C20H21F3N6O3 and a molecular weight of 450.42 g/mol. Its IUPAC name is N-[3,5-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-2-(4-nitropyrazol-1-yl)butanamide.

Molecular Properties

Compound NameN-[3,5-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-2-(4-nitropyrazol-1-yl)butanamide
PubChem CID19551746
Molecular FormulaC20H21F3N6O3
Molecular Weight450.42 g/mol
Exact Mass450.16
IUPAC NameN-[3,5-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-2-(4-nitropyrazol-1-yl)butanamide
SMILESCCC(C(=O)Nc1c(C)nn(Cc2cccc(C(F)(F)F)c2)c1C)n1cc([N+](=O)[O-])cn1
InChIInChI=1S/C20H21F3N6O3/c1-4-17(28-11-16(9-24-28)29(31)32)19(30)25-18-12(2)26-27(13(18)3)10-14-6-5-7-15(8-14)20(21,22)23/h5-9,11,17H,4,10H2,1-3H3,(H,25,30)
InChIKeyGNZRNBJYPDTAJL-UHFFFAOYSA-N
XLogP4.26
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.42
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(4-nitropyrazol-1-yl)butanamide
CID 19405923
N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(4-nitropyrazol-1-yl)butanamide
CID 19551684
2-(4-bromopyrazol-1-yl)-N-[3,5-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]butanamide
CID 19551439
N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(4-nitropyrazol-1-yl)butanamide
CID 19551545
N-[3,5-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-2-(4-nitropyrazol-1-yl)acetamide
CID 19516062
methyl 2-[[3,5-dimethyl-4-[2-(4-nitropyrazol-1-yl)butanoylamino]pyrazol-1-yl]methyl]benzoate
CID 19406849
2-(4-nitropyrazol-1-yl)-N-(1,3,5-trimethylpyrazol-4-yl)butanamide
CID 19393588
(2R)-2-(4-nitropyrazol-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
CID 95989737
2-(4-bromopyrazol-1-yl)-N-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]butanamide
CID 19551446
2-(4-bromopyrazol-1-yl)-N-[5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]butanamide
CID 19392847
N-[3,5-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-2-methylpyrazole-3-carboxamide
CID 19475694
2-(4-bromopyrazol-1-yl)-N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]butanamide
CID 19338080

Frequently Asked Questions

What is the IUPAC name of N-[3,5-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-2-(4-nitropyrazol-1-yl)butanamide?
The IUPAC name of N-[3,5-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-2-(4-nitropyrazol-1-yl)butanamide (CID 19551746) is N-[3,5-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-2-(4-nitropyrazol-1-yl)butanamide.
What is the SMILES notation for N-[3,5-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-2-(4-nitropyrazol-1-yl)butanamide?
The canonical SMILES for N-[3,5-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-2-(4-nitropyrazol-1-yl)butanamide is CCC(C(=O)Nc1c(C)nn(Cc2cccc(C(F)(F)F)c2)c1C)n1cc([N+](=O)[O-])cn1.
What is the InChIKey of N-[3,5-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-2-(4-nitropyrazol-1-yl)butanamide?
The InChIKey is GNZRNBJYPDTAJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N6O3/c1-4-17(28-11-16(9-24-28)29(31)32)19(30)25-18-12(2)26-27(13(18)3)10-14-6-5-7-15(8-14)20(21,22)23/h5-9,11,17H,4,10H2,1-3H3,(H,25,30).
What are the key properties of N-[3,5-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-2-(4-nitropyrazol-1-yl)butanamide?
N-[3,5-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-2-(4-nitropyrazol-1-yl)butanamide has a molecular weight of 450.42 g/mol, XLogP of 4.26, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-2-(4-nitropyrazol-1-yl)butanamide is sourced from PubChem (CID 19551746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).