1-[(2,6-dimethoxyphenoxy)methyl]-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]pyrazole-3-carboxamide

C26H21F3N4O7 — CID 19277290

IUPAC1-[(2,6-dimethoxyphenoxy)methyl]-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]pyrazole-3-carboxamide
SMILESCOc1cccc(OC)c1OCn1ccc(C(=O)Nc2cc(Oc3cccc(C(F)(F)F)c3)cc([N+](=O)[O-])c2)n1
InChIInChI=1S/C26H21F3N4O7/c1-37-22-7-4-8-23(38-2)24(22)39-15-32-10-9-21(31-32)25(34)30-17-12-18(33(35)36)14-20(13-17)40-19-6-3-5-16(11-19)26(27,28)29/h3-14H,15H2,1-2H3,(H,30,34)
InChIKeyLLOMOWDJXFTBHB-UHFFFAOYSA-N
MW558.47 g/mol
LogP5.91
Rot. Bonds10

About 1-[(2,6-dimethoxyphenoxy)methyl]-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]pyrazole-3-carboxamide

1-[(2,6-dimethoxyphenoxy)methyl]-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]pyrazole-3-carboxamide (PubChem CID 19277290) has the molecular formula C26H21F3N4O7 and a molecular weight of 558.47 g/mol. Its IUPAC name is 1-[(2,6-dimethoxyphenoxy)methyl]-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[(2,6-dimethoxyphenoxy)methyl]-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]pyrazole-3-carboxamide
PubChem CID19277290
Molecular FormulaC26H21F3N4O7
Molecular Weight558.47 g/mol
Exact Mass558.14
IUPAC Name1-[(2,6-dimethoxyphenoxy)methyl]-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]pyrazole-3-carboxamide
SMILESCOc1cccc(OC)c1OCn1ccc(C(=O)Nc2cc(Oc3cccc(C(F)(F)F)c3)cc([N+](=O)[O-])c2)n1
InChIInChI=1S/C26H21F3N4O7/c1-37-22-7-4-8-23(38-2)24(22)39-15-32-10-9-21(31-32)25(34)30-17-12-18(33(35)36)14-20(13-17)40-19-6-3-5-16(11-19)26(27,28)29/h3-14H,15H2,1-2H3,(H,30,34)
InChIKeyLLOMOWDJXFTBHB-UHFFFAOYSA-N
XLogP5.91
TPSA126.98 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.47
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-(2,5-dimethylphenoxy)-5-nitrophenyl]-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide
CID 19265537
1-[(2,6-dichlorophenoxy)methyl]-N-(3-methoxy-5-nitrophenyl)pyrazole-3-carboxamide
CID 19269901
N-[3-(3-methylphenoxy)-5-nitrophenyl]-1-(phenoxymethyl)pyrazole-3-carboxamide
CID 19271137
1-(methoxymethyl)-N-[3-(3-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide
CID 19270848
N-(3-methoxy-5-nitrophenyl)-1-(phenoxymethyl)pyrazole-3-carboxamide
CID 19271102
1-[(2,5-dimethylphenoxy)methyl]-N-[3-(3-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide
CID 19272854
1-[(2,3-dichlorophenoxy)methyl]-N-[3-(3-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide
CID 19269637
1-[(4-methoxyphenoxy)methyl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)pyrazole-3-carboxamide
CID 19273282
1-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-[3-(2-methoxyphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide
CID 19275454
N-(3-methoxy-5-nitrophenyl)-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide
CID 19274018
1-[(2-chloro-4-nitrophenoxy)methyl]-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide
CID 19276826

Frequently Asked Questions

What is the IUPAC name of 1-[(2,6-dimethoxyphenoxy)methyl]-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]pyrazole-3-carboxamide?
The IUPAC name of 1-[(2,6-dimethoxyphenoxy)methyl]-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]pyrazole-3-carboxamide (CID 19277290) is 1-[(2,6-dimethoxyphenoxy)methyl]-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]pyrazole-3-carboxamide.
What is the SMILES notation for 1-[(2,6-dimethoxyphenoxy)methyl]-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]pyrazole-3-carboxamide?
The canonical SMILES for 1-[(2,6-dimethoxyphenoxy)methyl]-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]pyrazole-3-carboxamide is COc1cccc(OC)c1OCn1ccc(C(=O)Nc2cc(Oc3cccc(C(F)(F)F)c3)cc([N+](=O)[O-])c2)n1.
What is the InChIKey of 1-[(2,6-dimethoxyphenoxy)methyl]-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]pyrazole-3-carboxamide?
The InChIKey is LLOMOWDJXFTBHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N4O7/c1-37-22-7-4-8-23(38-2)24(22)39-15-32-10-9-21(31-32)25(34)30-17-12-18(33(35)36)14-20(13-17)40-19-6-3-5-16(11-19)26(27,28)29/h3-14H,15H2,1-2H3,(H,30,34).
What are the key properties of 1-[(2,6-dimethoxyphenoxy)methyl]-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]pyrazole-3-carboxamide?
1-[(2,6-dimethoxyphenoxy)methyl]-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]pyrazole-3-carboxamide has a molecular weight of 558.47 g/mol, XLogP of 5.91, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,6-dimethoxyphenoxy)methyl]-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]pyrazole-3-carboxamide is sourced from PubChem (CID 19277290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).