N-[1-[(2,4-dimethylphenoxy)methyl]pyrazol-4-yl]-1-[(5-fluoro-2-nitrophenoxy)methyl]pyrazole-3-carboxamide

C23H21FN6O5 — CID 19276974

IUPACN-[1-[(2,4-dimethylphenoxy)methyl]pyrazol-4-yl]-1-[(5-fluoro-2-nitrophenoxy)methyl]pyrazole-3-carboxamide
SMILESCc1ccc(OCn2cc(NC(=O)c3ccn(COc4cc(F)ccc4[N+](=O)[O-])n3)cn2)c(C)c1
InChIInChI=1S/C23H21FN6O5/c1-15-3-6-21(16(2)9-15)34-14-29-12-18(11-25-29)26-23(31)19-7-8-28(27-19)13-35-22-10-17(24)4-5-20(22)30(32)33/h3-12H,13-14H2,1-2H3,(H,26,31)
InChIKeyBAEYNGRILHYSRV-UHFFFAOYSA-N
MW480.46 g/mol
LogP4.07
Rot. Bonds9

About N-[1-[(2,4-dimethylphenoxy)methyl]pyrazol-4-yl]-1-[(5-fluoro-2-nitrophenoxy)methyl]pyrazole-3-carboxamide

N-[1-[(2,4-dimethylphenoxy)methyl]pyrazol-4-yl]-1-[(5-fluoro-2-nitrophenoxy)methyl]pyrazole-3-carboxamide (PubChem CID 19276974) has the molecular formula C23H21FN6O5 and a molecular weight of 480.46 g/mol. Its IUPAC name is N-[1-[(2,4-dimethylphenoxy)methyl]pyrazol-4-yl]-1-[(5-fluoro-2-nitrophenoxy)methyl]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[1-[(2,4-dimethylphenoxy)methyl]pyrazol-4-yl]-1-[(5-fluoro-2-nitrophenoxy)methyl]pyrazole-3-carboxamide
PubChem CID19276974
Molecular FormulaC23H21FN6O5
Molecular Weight480.46 g/mol
Exact Mass480.16
IUPAC NameN-[1-[(2,4-dimethylphenoxy)methyl]pyrazol-4-yl]-1-[(5-fluoro-2-nitrophenoxy)methyl]pyrazole-3-carboxamide
SMILESCc1ccc(OCn2cc(NC(=O)c3ccn(COc4cc(F)ccc4[N+](=O)[O-])n3)cn2)c(C)c1
InChIInChI=1S/C23H21FN6O5/c1-15-3-6-21(16(2)9-15)34-14-29-12-18(11-25-29)26-23(31)19-7-8-28(27-19)13-35-22-10-17(24)4-5-20(22)30(32)33/h3-12H,13-14H2,1-2H3,(H,26,31)
InChIKeyBAEYNGRILHYSRV-UHFFFAOYSA-N
XLogP4.07
TPSA126.34 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.46
LogP ≤ 54.07
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-[(2-chlorophenoxy)methyl]-N-[1-[(2,4-dimethylphenoxy)methyl]pyrazol-4-yl]pyrazole-3-carboxamide
CID 19265323
N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-1-[(5-fluoro-2-nitrophenoxy)methyl]pyrazole-3-carboxamide
CID 19276883
1-[(2,4-dimethylphenoxy)methyl]-N-[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]pyrazole-3-carboxamide
CID 19275205
N-[1-[(2,4-dimethylphenoxy)methyl]pyrazol-4-yl]-1-[(4-propan-2-ylphenoxy)methyl]pyrazole-3-carboxamide
CID 19276061
N-(1-ethyl-5-methylpyrazol-4-yl)-1-[(5-fluoro-2-nitrophenoxy)methyl]pyrazole-3-carboxamide
CID 19276936
1-[(5-fluoro-2-nitrophenoxy)methyl]-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]pyrazole-3-carboxamide
CID 19280562
1-[(5-fluoro-2-nitrophenoxy)methyl]-N-propan-2-ylpyrazole-3-carboxamide
CID 19280550
N-[1-[(2,4-dimethylphenoxy)methyl]pyrazol-4-yl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide
CID 19480845
1-[(5-fluoro-2-nitrophenoxy)methyl]-N-(2-nitrophenyl)pyrazole-3-carboxamide
CID 19280590
1-[(5-methyl-2-nitrophenoxy)methyl]pyrazole-3-carbohydrazide
CID 19618722
N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-1-[(5-fluoro-2-nitrophenoxy)methyl]pyrazole-3-carboxamide
CID 19280441
N-(2,4-dimethylphenyl)-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide
CID 4776757

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2,4-dimethylphenoxy)methyl]pyrazol-4-yl]-1-[(5-fluoro-2-nitrophenoxy)methyl]pyrazole-3-carboxamide?
The IUPAC name of N-[1-[(2,4-dimethylphenoxy)methyl]pyrazol-4-yl]-1-[(5-fluoro-2-nitrophenoxy)methyl]pyrazole-3-carboxamide (CID 19276974) is N-[1-[(2,4-dimethylphenoxy)methyl]pyrazol-4-yl]-1-[(5-fluoro-2-nitrophenoxy)methyl]pyrazole-3-carboxamide.
What is the SMILES notation for N-[1-[(2,4-dimethylphenoxy)methyl]pyrazol-4-yl]-1-[(5-fluoro-2-nitrophenoxy)methyl]pyrazole-3-carboxamide?
The canonical SMILES for N-[1-[(2,4-dimethylphenoxy)methyl]pyrazol-4-yl]-1-[(5-fluoro-2-nitrophenoxy)methyl]pyrazole-3-carboxamide is Cc1ccc(OCn2cc(NC(=O)c3ccn(COc4cc(F)ccc4[N+](=O)[O-])n3)cn2)c(C)c1.
What is the InChIKey of N-[1-[(2,4-dimethylphenoxy)methyl]pyrazol-4-yl]-1-[(5-fluoro-2-nitrophenoxy)methyl]pyrazole-3-carboxamide?
The InChIKey is BAEYNGRILHYSRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN6O5/c1-15-3-6-21(16(2)9-15)34-14-29-12-18(11-25-29)26-23(31)19-7-8-28(27-19)13-35-22-10-17(24)4-5-20(22)30(32)33/h3-12H,13-14H2,1-2H3,(H,26,31).
What are the key properties of N-[1-[(2,4-dimethylphenoxy)methyl]pyrazol-4-yl]-1-[(5-fluoro-2-nitrophenoxy)methyl]pyrazole-3-carboxamide?
N-[1-[(2,4-dimethylphenoxy)methyl]pyrazol-4-yl]-1-[(5-fluoro-2-nitrophenoxy)methyl]pyrazole-3-carboxamide has a molecular weight of 480.46 g/mol, XLogP of 4.07, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2,4-dimethylphenoxy)methyl]pyrazol-4-yl]-1-[(5-fluoro-2-nitrophenoxy)methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 19276974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).