2-(4-nitropyrazol-1-yl)-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]butanamide

C13H15F3N6O4 — CID 19551817

IUPAC2-(4-nitropyrazol-1-yl)-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]butanamide
SMILESCCC(C(=O)Nc1cnn(COCC(F)(F)F)c1)n1cc([N+](=O)[O-])cn1
InChIInChI=1S/C13H15F3N6O4/c1-2-11(21-6-10(4-18-21)22(24)25)12(23)19-9-3-17-20(5-9)8-26-7-13(14,15)16/h3-6,11H,2,7-8H2,1H3,(H,19,23)
InChIKeyXPOFBDYWWYVPTO-UHFFFAOYSA-N
MW376.30 g/mol
LogP2.11
Rot. Bonds8

About 2-(4-nitropyrazol-1-yl)-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]butanamide

2-(4-nitropyrazol-1-yl)-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]butanamide (PubChem CID 19551817) has the molecular formula C13H15F3N6O4 and a molecular weight of 376.30 g/mol. Its IUPAC name is 2-(4-nitropyrazol-1-yl)-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]butanamide.

Molecular Properties

Compound Name2-(4-nitropyrazol-1-yl)-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]butanamide
PubChem CID19551817
Molecular FormulaC13H15F3N6O4
Molecular Weight376.30 g/mol
Exact Mass376.11
IUPAC Name2-(4-nitropyrazol-1-yl)-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]butanamide
SMILESCCC(C(=O)Nc1cnn(COCC(F)(F)F)c1)n1cc([N+](=O)[O-])cn1
InChIInChI=1S/C13H15F3N6O4/c1-2-11(21-6-10(4-18-21)22(24)25)12(23)19-9-3-17-20(5-9)8-26-7-13(14,15)16/h3-6,11H,2,7-8H2,1H3,(H,19,23)
InChIKeyXPOFBDYWWYVPTO-UHFFFAOYSA-N
XLogP2.11
TPSA117.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.30
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 2-(4-nitropyrazol-1-yl)-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]butanamide?
The IUPAC name of 2-(4-nitropyrazol-1-yl)-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]butanamide (CID 19551817) is 2-(4-nitropyrazol-1-yl)-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]butanamide.
What is the SMILES notation for 2-(4-nitropyrazol-1-yl)-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]butanamide?
The canonical SMILES for 2-(4-nitropyrazol-1-yl)-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]butanamide is CCC(C(=O)Nc1cnn(COCC(F)(F)F)c1)n1cc([N+](=O)[O-])cn1.
What is the InChIKey of 2-(4-nitropyrazol-1-yl)-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]butanamide?
The InChIKey is XPOFBDYWWYVPTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N6O4/c1-2-11(21-6-10(4-18-21)22(24)25)12(23)19-9-3-17-20(5-9)8-26-7-13(14,15)16/h3-6,11H,2,7-8H2,1H3,(H,19,23).
What are the key properties of 2-(4-nitropyrazol-1-yl)-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]butanamide?
2-(4-nitropyrazol-1-yl)-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]butanamide has a molecular weight of 376.30 g/mol, XLogP of 2.11, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitropyrazol-1-yl)-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]butanamide is sourced from PubChem (CID 19551817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).