1-[(5-fluoro-2-nitrophenoxy)methyl]-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]pyrazole-3-carboxamide

C26H22FN5O7 — CID 19280562

IUPAC1-[(5-fluoro-2-nitrophenoxy)methyl]-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]pyrazole-3-carboxamide
SMILESCc1cc(C)c(C)c(Oc2cc(NC(=O)c3ccn(COc4cc(F)ccc4[N+](=O)[O-])n3)cc([N+](=O)[O-])c2)c1
InChIInChI=1S/C26H22FN5O7/c1-15-8-16(2)17(3)24(9-15)39-21-12-19(11-20(13-21)31(34)35)28-26(33)22-6-7-30(29-22)14-38-25-10-18(27)4-5-23(25)32(36)37/h4-13H,14H2,1-3H3,(H,28,33)
InChIKeyNNIUCOKUGGWARG-UHFFFAOYSA-N
MW535.49 g/mol
LogP5.84
Rot. Bonds9

About 1-[(5-fluoro-2-nitrophenoxy)methyl]-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]pyrazole-3-carboxamide

1-[(5-fluoro-2-nitrophenoxy)methyl]-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]pyrazole-3-carboxamide (PubChem CID 19280562) has the molecular formula C26H22FN5O7 and a molecular weight of 535.49 g/mol. Its IUPAC name is 1-[(5-fluoro-2-nitrophenoxy)methyl]-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[(5-fluoro-2-nitrophenoxy)methyl]-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]pyrazole-3-carboxamide
PubChem CID19280562
Molecular FormulaC26H22FN5O7
Molecular Weight535.49 g/mol
Exact Mass535.15
IUPAC Name1-[(5-fluoro-2-nitrophenoxy)methyl]-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]pyrazole-3-carboxamide
SMILESCc1cc(C)c(C)c(Oc2cc(NC(=O)c3ccn(COc4cc(F)ccc4[N+](=O)[O-])n3)cc([N+](=O)[O-])c2)c1
InChIInChI=1S/C26H22FN5O7/c1-15-8-16(2)17(3)24(9-15)39-21-12-19(11-20(13-21)31(34)35)28-26(33)22-6-7-30(29-22)14-38-25-10-18(27)4-5-23(25)32(36)37/h4-13H,14H2,1-3H3,(H,28,33)
InChIKeyNNIUCOKUGGWARG-UHFFFAOYSA-N
XLogP5.84
TPSA151.66 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.49
LogP ≤ 55.84
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-(2,5-dimethylphenoxy)-5-nitrophenyl]-1-[(5-fluoro-2-nitrophenoxy)methyl]pyrazole-3-carboxamide
CID 19276883
1-ethyl-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]pyrazole-3-carboxamide
CID 19262248
1-[(2,6-dichlorophenoxy)methyl]-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]pyrazole-3-carboxamide
CID 19269934
1-[(2-bromo-4-chlorophenoxy)methyl]-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]pyrazole-3-carboxamide
CID 19274469
1-[(2,5-dimethylphenoxy)methyl]-N-[3-(2-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide
CID 19272866
N-[1-[(2,4-dimethylphenoxy)methyl]pyrazol-4-yl]-1-[(5-fluoro-2-nitrophenoxy)methyl]pyrazole-3-carboxamide
CID 19276974
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
N-(3-methoxy-5-nitrophenyl)-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide
CID 19274018
1-[(2-bromo-4-chlorophenoxy)methyl]-N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide
CID 19274505
1-[(4-chloro-2-methylphenoxy)methyl]-N-[3-(2-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide
CID 19277781
1-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-[3-(2-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide
CID 19275361

Frequently Asked Questions

What is the IUPAC name of 1-[(5-fluoro-2-nitrophenoxy)methyl]-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]pyrazole-3-carboxamide?
The IUPAC name of 1-[(5-fluoro-2-nitrophenoxy)methyl]-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]pyrazole-3-carboxamide (CID 19280562) is 1-[(5-fluoro-2-nitrophenoxy)methyl]-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]pyrazole-3-carboxamide.
What is the SMILES notation for 1-[(5-fluoro-2-nitrophenoxy)methyl]-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]pyrazole-3-carboxamide?
The canonical SMILES for 1-[(5-fluoro-2-nitrophenoxy)methyl]-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]pyrazole-3-carboxamide is Cc1cc(C)c(C)c(Oc2cc(NC(=O)c3ccn(COc4cc(F)ccc4[N+](=O)[O-])n3)cc([N+](=O)[O-])c2)c1.
What is the InChIKey of 1-[(5-fluoro-2-nitrophenoxy)methyl]-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]pyrazole-3-carboxamide?
The InChIKey is NNIUCOKUGGWARG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN5O7/c1-15-8-16(2)17(3)24(9-15)39-21-12-19(11-20(13-21)31(34)35)28-26(33)22-6-7-30(29-22)14-38-25-10-18(27)4-5-23(25)32(36)37/h4-13H,14H2,1-3H3,(H,28,33).
What are the key properties of 1-[(5-fluoro-2-nitrophenoxy)methyl]-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]pyrazole-3-carboxamide?
1-[(5-fluoro-2-nitrophenoxy)methyl]-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]pyrazole-3-carboxamide has a molecular weight of 535.49 g/mol, XLogP of 5.84, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-fluoro-2-nitrophenoxy)methyl]-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]pyrazole-3-carboxamide is sourced from PubChem (CID 19280562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).