N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide

C26H21F3N4O5 — CID 19265537

IUPACN-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide
SMILESCc1ccc(C)c(Oc2cc(NC(=O)c3ccn(COc4cccc(C(F)(F)F)c4)n3)cc([N+](=O)[O-])c2)c1
InChIInChI=1S/C26H21F3N4O5/c1-16-6-7-17(2)24(10-16)38-22-13-19(12-20(14-22)33(35)36)30-25(34)23-8-9-32(31-23)15-37-21-5-3-4-18(11-21)26(27,28)29/h3-14H,15H2,1-2H3,(H,30,34)
InChIKeyWYLGPHDDASDKRP-UHFFFAOYSA-N
MW526.47 g/mol
LogP6.51
Rot. Bonds8

About N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide

N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide (PubChem CID 19265537) has the molecular formula C26H21F3N4O5 and a molecular weight of 526.47 g/mol. Its IUPAC name is N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide
PubChem CID19265537
Molecular FormulaC26H21F3N4O5
Molecular Weight526.47 g/mol
Exact Mass526.15
IUPAC NameN-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide
SMILESCc1ccc(C)c(Oc2cc(NC(=O)c3ccn(COc4cccc(C(F)(F)F)c4)n3)cc([N+](=O)[O-])c2)c1
InChIInChI=1S/C26H21F3N4O5/c1-16-6-7-17(2)24(10-16)38-22-13-19(12-20(14-22)33(35)36)30-25(34)23-8-9-32(31-23)15-37-21-5-3-4-18(11-21)26(27,28)29/h3-14H,15H2,1-2H3,(H,30,34)
InChIKeyWYLGPHDDASDKRP-UHFFFAOYSA-N
XLogP6.51
TPSA108.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.47
LogP ≤ 56.51
H-Bond Donors ≤ 51
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
1-[(2,5-dimethylphenoxy)methyl]-N-[3-(3-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide
CID 19272854
1-[(2,5-dimethylphenoxy)methyl]-N-[3-(2-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide
CID 19272866
N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-1-(methoxymethyl)pyrazole-3-carboxamide
CID 19270883
1-[(2,6-dimethoxyphenoxy)methyl]-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]pyrazole-3-carboxamide
CID 19277290
N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-1-[(5-fluoro-2-nitrophenoxy)methyl]pyrazole-3-carboxamide
CID 19276883
1-[(2-bromo-4-chlorophenoxy)methyl]-N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide
CID 19274505
N-[3-(3-methylphenoxy)-5-nitrophenyl]-1-(phenoxymethyl)pyrazole-3-carboxamide
CID 19271137
1-[(4-chloro-3-methylphenoxy)methyl]-N-[3-(2-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide
CID 19271444
1-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-[3-(2-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide
CID 19275361
1-[(2,6-dichlorophenoxy)methyl]-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]pyrazole-3-carboxamide
CID 19269934
1-[(2,3-dichlorophenoxy)methyl]-N-[3-(3-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide
CID 19269637

Frequently Asked Questions

What is the IUPAC name of N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide?
The IUPAC name of N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide (CID 19265537) is N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide.
What is the SMILES notation for N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide?
The canonical SMILES for N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide is Cc1ccc(C)c(Oc2cc(NC(=O)c3ccn(COc4cccc(C(F)(F)F)c4)n3)cc([N+](=O)[O-])c2)c1.
What is the InChIKey of N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide?
The InChIKey is WYLGPHDDASDKRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N4O5/c1-16-6-7-17(2)24(10-16)38-22-13-19(12-20(14-22)33(35)36)30-25(34)23-8-9-32(31-23)15-37-21-5-3-4-18(11-21)26(27,28)29/h3-14H,15H2,1-2H3,(H,30,34).
What are the key properties of N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide?
N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide has a molecular weight of 526.47 g/mol, XLogP of 6.51, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 19265537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).