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

C13H15F3N6O3 — CID 19553660

IUPAC2-(5-methyl-3-nitropyrazol-1-yl)-N-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]butanamide
SMILESCCC(C(=O)Nc1c(C(F)(F)F)n[nH]c1C)n1nc([N+](=O)[O-])cc1C
InChIInChI=1S/C13H15F3N6O3/c1-4-8(21-6(2)5-9(20-21)22(24)25)12(23)17-10-7(3)18-19-11(10)13(14,15)16/h5,8H,4H2,1-3H3,(H,17,23)(H,18,19)
InChIKeyRMBQHHDBYPIRDU-UHFFFAOYSA-N
MW360.30 g/mol
LogP2.74
Rot. Bonds5

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

2-(5-methyl-3-nitropyrazol-1-yl)-N-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]butanamide (PubChem CID 19553660) has the molecular formula C13H15F3N6O3 and a molecular weight of 360.30 g/mol. Its IUPAC name is 2-(5-methyl-3-nitropyrazol-1-yl)-N-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]butanamide.

Molecular Properties

Compound Name2-(5-methyl-3-nitropyrazol-1-yl)-N-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]butanamide
PubChem CID19553660
Molecular FormulaC13H15F3N6O3
Molecular Weight360.30 g/mol
Exact Mass360.12
IUPAC Name2-(5-methyl-3-nitropyrazol-1-yl)-N-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]butanamide
SMILESCCC(C(=O)Nc1c(C(F)(F)F)n[nH]c1C)n1nc([N+](=O)[O-])cc1C
InChIInChI=1S/C13H15F3N6O3/c1-4-8(21-6(2)5-9(20-21)22(24)25)12(23)17-10-7(3)18-19-11(10)13(14,15)16/h5,8H,4H2,1-3H3,(H,17,23)(H,18,19)
InChIKeyRMBQHHDBYPIRDU-UHFFFAOYSA-N
XLogP2.74
TPSA118.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.30
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

(2S)-2-(5-methyl-3-nitropyrazol-1-yl)butanehydrazide
CID 7026070
N-(2-fluoro-5-methylphenyl)-2-(5-methyl-3-nitropyrazol-1-yl)butanamide
CID 19553458
N-(1-ethyl-5-methylpyrazol-4-yl)-2-(5-methyl-3-nitropyrazol-1-yl)butanamide
CID 19553584
N-(3-methoxypropyl)-2-(5-methyl-3-nitropyrazol-1-yl)butanamide
CID 19553640
ethyl 1-methyl-5-[2-(5-methyl-3-nitropyrazol-1-yl)butanoylamino]pyrazole-4-carboxylate
CID 19553613
N-[2-(diethylamino)ethyl]-2-(5-methyl-3-nitropyrazol-1-yl)butanamide
CID 19553643
N-[2-(difluoromethoxy)-4-methylphenyl]-2-(5-methyl-3-nitropyrazol-1-yl)butanamide
CID 19553510
2-[5-(difluoromethyl)-3-methylpyrazol-1-yl]-N-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]acetamide
CID 19516753
N-[1-[(3,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-2-(5-methyl-3-nitropyrazol-1-yl)butanamide
CID 19393170
N-(6-methyl-1,3-benzothiazol-2-yl)-2-(5-methyl-3-nitropyrazol-1-yl)butanamide
CID 19553474
N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]-2-(5-methyl-3-nitropyrazol-1-yl)butanamide
CID 19553492
N-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-(5-methyl-3-nitropyrazol-1-yl)butanamide
CID 19553602

Frequently Asked Questions

What is the IUPAC name of 2-(5-methyl-3-nitropyrazol-1-yl)-N-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]butanamide?
The IUPAC name of 2-(5-methyl-3-nitropyrazol-1-yl)-N-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]butanamide (CID 19553660) is 2-(5-methyl-3-nitropyrazol-1-yl)-N-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]butanamide.
What is the SMILES notation for 2-(5-methyl-3-nitropyrazol-1-yl)-N-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]butanamide?
The canonical SMILES for 2-(5-methyl-3-nitropyrazol-1-yl)-N-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]butanamide is CCC(C(=O)Nc1c(C(F)(F)F)n[nH]c1C)n1nc([N+](=O)[O-])cc1C.
What is the InChIKey of 2-(5-methyl-3-nitropyrazol-1-yl)-N-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]butanamide?
The InChIKey is RMBQHHDBYPIRDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N6O3/c1-4-8(21-6(2)5-9(20-21)22(24)25)12(23)17-10-7(3)18-19-11(10)13(14,15)16/h5,8H,4H2,1-3H3,(H,17,23)(H,18,19).
What are the key properties of 2-(5-methyl-3-nitropyrazol-1-yl)-N-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]butanamide?
2-(5-methyl-3-nitropyrazol-1-yl)-N-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]butanamide has a molecular weight of 360.30 g/mol, XLogP of 2.74, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methyl-3-nitropyrazol-1-yl)-N-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]butanamide is sourced from PubChem (CID 19553660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).