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

C25H20FN5O7 — CID 19276883

IUPACN-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-1-[(5-fluoro-2-nitrophenoxy)methyl]pyrazole-3-carboxamide
SMILESCc1ccc(C)c(Oc2cc(NC(=O)c3ccn(COc4cc(F)ccc4[N+](=O)[O-])n3)cc([N+](=O)[O-])c2)c1
InChIInChI=1S/C25H20FN5O7/c1-15-3-4-16(2)23(9-15)38-20-12-18(11-19(13-20)30(33)34)27-25(32)21-7-8-29(28-21)14-37-24-10-17(26)5-6-22(24)31(35)36/h3-13H,14H2,1-2H3,(H,27,32)
InChIKeyIINPXRMUYHHPCM-UHFFFAOYSA-N
MW521.46 g/mol
LogP5.54
Rot. Bonds9

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

N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-1-[(5-fluoro-2-nitrophenoxy)methyl]pyrazole-3-carboxamide (PubChem CID 19276883) has the molecular formula C25H20FN5O7 and a molecular weight of 521.46 g/mol. Its IUPAC name is N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-1-[(5-fluoro-2-nitrophenoxy)methyl]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-1-[(5-fluoro-2-nitrophenoxy)methyl]pyrazole-3-carboxamide
PubChem CID19276883
Molecular FormulaC25H20FN5O7
Molecular Weight521.46 g/mol
Exact Mass521.13
IUPAC NameN-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-1-[(5-fluoro-2-nitrophenoxy)methyl]pyrazole-3-carboxamide
SMILESCc1ccc(C)c(Oc2cc(NC(=O)c3ccn(COc4cc(F)ccc4[N+](=O)[O-])n3)cc([N+](=O)[O-])c2)c1
InChIInChI=1S/C25H20FN5O7/c1-15-3-4-16(2)23(9-15)38-20-12-18(11-19(13-20)30(33)34)27-25(32)21-7-8-29(28-21)14-37-24-10-17(26)5-6-22(24)31(35)36/h3-13H,14H2,1-2H3,(H,27,32)
InChIKeyIINPXRMUYHHPCM-UHFFFAOYSA-N
XLogP5.54
TPSA151.66 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.46
LogP ≤ 55.54
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

1-[(5-fluoro-2-nitrophenoxy)methyl]-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]pyrazole-3-carboxamide
CID 19280562
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-[(2,5-dimethylphenoxy)methyl]-N-[3-(3-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide
CID 19272854
1-[(2-bromo-4-chlorophenoxy)methyl]-N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide
CID 19274505
N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide
CID 19265537
N-[1-[(2,4-dimethylphenoxy)methyl]pyrazol-4-yl]-1-[(5-fluoro-2-nitrophenoxy)methyl]pyrazole-3-carboxamide
CID 19276974
1-[(4-chloro-2-methylphenoxy)methyl]-N-[3-(2-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide
CID 19277781
N-(3-methoxy-5-nitrophenyl)-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide
CID 19274018
1-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-[3-(2-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide
CID 19275361
1-ethyl-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]pyrazole-3-carboxamide
CID 19262248
1-[(4-chloro-3-methylphenoxy)methyl]-N-[3-(2-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide
CID 19271444

Frequently Asked Questions

What is the IUPAC name of N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-1-[(5-fluoro-2-nitrophenoxy)methyl]pyrazole-3-carboxamide?
The IUPAC name of N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-1-[(5-fluoro-2-nitrophenoxy)methyl]pyrazole-3-carboxamide (CID 19276883) is N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-1-[(5-fluoro-2-nitrophenoxy)methyl]pyrazole-3-carboxamide.
What is the SMILES notation for N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-1-[(5-fluoro-2-nitrophenoxy)methyl]pyrazole-3-carboxamide?
The canonical SMILES for N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-1-[(5-fluoro-2-nitrophenoxy)methyl]pyrazole-3-carboxamide is Cc1ccc(C)c(Oc2cc(NC(=O)c3ccn(COc4cc(F)ccc4[N+](=O)[O-])n3)cc([N+](=O)[O-])c2)c1.
What is the InChIKey of N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-1-[(5-fluoro-2-nitrophenoxy)methyl]pyrazole-3-carboxamide?
The InChIKey is IINPXRMUYHHPCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FN5O7/c1-15-3-4-16(2)23(9-15)38-20-12-18(11-19(13-20)30(33)34)27-25(32)21-7-8-29(28-21)14-37-24-10-17(26)5-6-22(24)31(35)36/h3-13H,14H2,1-2H3,(H,27,32).
What are the key properties of N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-1-[(5-fluoro-2-nitrophenoxy)methyl]pyrazole-3-carboxamide?
N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-1-[(5-fluoro-2-nitrophenoxy)methyl]pyrazole-3-carboxamide has a molecular weight of 521.46 g/mol, XLogP of 5.54, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-1-[(5-fluoro-2-nitrophenoxy)methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 19276883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).