5-nitro-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]-1H-pyrazole-3-carboxamide

C17H10F3N5O6 — CID 135803268

IUPAC5-nitro-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]-1H-pyrazole-3-carboxamide
SMILESO=C(Nc1cc(Oc2cccc(C(F)(F)F)c2)cc([N+](=O)[O-])c1)c1cc([N+](=O)[O-])[nH]n1
InChIInChI=1S/C17H10F3N5O6/c18-17(19,20)9-2-1-3-12(4-9)31-13-6-10(5-11(7-13)24(27)28)21-16(26)14-8-15(23-22-14)25(29)30/h1-8H,(H,21,26)(H,22,23)
InChIKeyLMIXHKGTESJUBK-UHFFFAOYSA-N
MW437.29 g/mol
LogP4.29
Rot. Bonds6

About 5-nitro-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]-1H-pyrazole-3-carboxamide

5-nitro-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]-1H-pyrazole-3-carboxamide (PubChem CID 135803268) has the molecular formula C17H10F3N5O6 and a molecular weight of 437.29 g/mol. Its IUPAC name is 5-nitro-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-nitro-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]-1H-pyrazole-3-carboxamide
PubChem CID135803268
Molecular FormulaC17H10F3N5O6
Molecular Weight437.29 g/mol
Exact Mass437.06
IUPAC Name5-nitro-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]-1H-pyrazole-3-carboxamide
SMILESO=C(Nc1cc(Oc2cccc(C(F)(F)F)c2)cc([N+](=O)[O-])c1)c1cc([N+](=O)[O-])[nH]n1
InChIInChI=1S/C17H10F3N5O6/c18-17(19,20)9-2-1-3-12(4-9)31-13-6-10(5-11(7-13)24(27)28)21-16(26)14-8-15(23-22-14)25(29)30/h1-8H,(H,21,26)(H,22,23)
InChIKeyLMIXHKGTESJUBK-UHFFFAOYSA-N
XLogP4.29
TPSA153.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.29
LogP ≤ 54.29
H-Bond Donors ≤ 52
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-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]-1-(phenoxymethyl)pyrazole-3-carboxamide
CID 19271269
N-[3-(4-methoxyphenoxy)-5-nitrophenyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
CID 19508210
1-ethyl-3,5-dimethyl-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]pyrazole-4-carboxamide
CID 19472249
5-[(4-nitropyrazol-1-yl)methyl]-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]furan-2-carboxamide
CID 19460940
1-[(2,6-dimethoxyphenoxy)methyl]-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]pyrazole-3-carboxamide
CID 19277290
5-[(4-nitrophenoxy)methyl]-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]furan-2-carboxamide
CID 19465527
4-bromo-1-ethyl-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]pyrazole-3-carboxamide
CID 19267505
3-(5-methylpyrazol-1-yl)-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]propanamide
CID 19570036
5-[(2-chlorophenoxy)methyl]-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]furan-2-carboxamide
CID 19458779
2-(4-chloro-3-methylpyrazol-1-yl)-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]acetamide
CID 19521161
1-chloro-3-[3-nitro-5-[3-(trifluoromethyl)phenoxy]anilino]propan-2-ol
CID 168639544
5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]furan-2-carboxamide
CID 19465298

Frequently Asked Questions

What is the IUPAC name of 5-nitro-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]-1H-pyrazole-3-carboxamide?
The IUPAC name of 5-nitro-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]-1H-pyrazole-3-carboxamide (CID 135803268) is 5-nitro-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 5-nitro-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]-1H-pyrazole-3-carboxamide?
The canonical SMILES for 5-nitro-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]-1H-pyrazole-3-carboxamide is O=C(Nc1cc(Oc2cccc(C(F)(F)F)c2)cc([N+](=O)[O-])c1)c1cc([N+](=O)[O-])[nH]n1.
What is the InChIKey of 5-nitro-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]-1H-pyrazole-3-carboxamide?
The InChIKey is LMIXHKGTESJUBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F3N5O6/c18-17(19,20)9-2-1-3-12(4-9)31-13-6-10(5-11(7-13)24(27)28)21-16(26)14-8-15(23-22-14)25(29)30/h1-8H,(H,21,26)(H,22,23).
What are the key properties of 5-nitro-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]-1H-pyrazole-3-carboxamide?
5-nitro-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]-1H-pyrazole-3-carboxamide has a molecular weight of 437.29 g/mol, XLogP of 4.29, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 135803268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).