3,5-dinitro-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]benzamide

C13H10F3N5O6 — CID 19340710

IUPAC3,5-dinitro-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]benzamide
SMILESO=C(Nc1cnn(COCC(F)(F)F)c1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C13H10F3N5O6/c14-13(15,16)6-27-7-19-5-9(4-17-19)18-12(22)8-1-10(20(23)24)3-11(2-8)21(25)26/h1-5H,6-7H2,(H,18,22)
InChIKeyVEGIJAAUODCBHT-UHFFFAOYSA-N
MW389.25 g/mol
LogP2.49
Rot. Bonds7

About 3,5-dinitro-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]benzamide

3,5-dinitro-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]benzamide (PubChem CID 19340710) has the molecular formula C13H10F3N5O6 and a molecular weight of 389.25 g/mol. Its IUPAC name is 3,5-dinitro-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]benzamide.

Molecular Properties

Compound Name3,5-dinitro-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]benzamide
PubChem CID19340710
Molecular FormulaC13H10F3N5O6
Molecular Weight389.25 g/mol
Exact Mass389.06
IUPAC Name3,5-dinitro-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]benzamide
SMILESO=C(Nc1cnn(COCC(F)(F)F)c1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C13H10F3N5O6/c14-13(15,16)6-27-7-19-5-9(4-17-19)18-12(22)8-1-10(20(23)24)3-11(2-8)21(25)26/h1-5H,6-7H2,(H,18,22)
InChIKeyVEGIJAAUODCBHT-UHFFFAOYSA-N
XLogP2.49
TPSA142.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.25
LogP ≤ 52.49
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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Related Compounds

N-[1-(ethoxymethyl)pyrazol-4-yl]-3,5-dinitrobenzamide
CID 19340493
4-methoxy-3-nitro-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]benzamide
CID 19340733
3-fluoro-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]benzamide
CID 19340739
2,2,2-trifluoro-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]acetamide
CID 19340779
4-nitro-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]benzenesulfonamide
CID 19581868
1-ethyl-3-methyl-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]pyrazole-4-carboxamide
CID 19474461
4,5-dibromo-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiophene-2-carboxamide
CID 19340762
N-[1-(methoxymethyl)pyrazol-4-yl]-4-nitrobenzamide
CID 19411100
2-iodo-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]benzamide
CID 19340670
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]acetamide
CID 19515876
4-chloro-1-ethyl-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]pyrazole-5-carboxamide
CID 19477423
4-chloro-1,5-dimethyl-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]pyrazole-3-carboxamide
CID 19266948

Frequently Asked Questions

What is the IUPAC name of 3,5-dinitro-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]benzamide?
The IUPAC name of 3,5-dinitro-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]benzamide (CID 19340710) is 3,5-dinitro-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]benzamide.
What is the SMILES notation for 3,5-dinitro-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]benzamide?
The canonical SMILES for 3,5-dinitro-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]benzamide is O=C(Nc1cnn(COCC(F)(F)F)c1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of 3,5-dinitro-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]benzamide?
The InChIKey is VEGIJAAUODCBHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3N5O6/c14-13(15,16)6-27-7-19-5-9(4-17-19)18-12(22)8-1-10(20(23)24)3-11(2-8)21(25)26/h1-5H,6-7H2,(H,18,22).
What are the key properties of 3,5-dinitro-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]benzamide?
3,5-dinitro-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]benzamide has a molecular weight of 389.25 g/mol, XLogP of 2.49, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dinitro-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]benzamide is sourced from PubChem (CID 19340710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).