N-(1-ethyl-5-methylpyrazol-4-yl)-1-[(5-fluoro-2-nitrophenoxy)methyl]pyrazole-3-carboxamide

C17H17FN6O4 — CID 19276936

IUPACN-(1-ethyl-5-methylpyrazol-4-yl)-1-[(5-fluoro-2-nitrophenoxy)methyl]pyrazole-3-carboxamide
SMILESCCn1ncc(NC(=O)c2ccn(COc3cc(F)ccc3[N+](=O)[O-])n2)c1C
InChIInChI=1S/C17H17FN6O4/c1-3-23-11(2)14(9-19-23)20-17(25)13-6-7-22(21-13)10-28-16-8-12(18)4-5-15(16)24(26)27/h4-9H,3,10H2,1-2H3,(H,20,25)
InChIKeyZORXIYWWAXQYEG-UHFFFAOYSA-N
MW388.36 g/mol
LogP2.74
Rot. Bonds7

About N-(1-ethyl-5-methylpyrazol-4-yl)-1-[(5-fluoro-2-nitrophenoxy)methyl]pyrazole-3-carboxamide

N-(1-ethyl-5-methylpyrazol-4-yl)-1-[(5-fluoro-2-nitrophenoxy)methyl]pyrazole-3-carboxamide (PubChem CID 19276936) has the molecular formula C17H17FN6O4 and a molecular weight of 388.36 g/mol. Its IUPAC name is N-(1-ethyl-5-methylpyrazol-4-yl)-1-[(5-fluoro-2-nitrophenoxy)methyl]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(1-ethyl-5-methylpyrazol-4-yl)-1-[(5-fluoro-2-nitrophenoxy)methyl]pyrazole-3-carboxamide
PubChem CID19276936
Molecular FormulaC17H17FN6O4
Molecular Weight388.36 g/mol
Exact Mass388.13
IUPAC NameN-(1-ethyl-5-methylpyrazol-4-yl)-1-[(5-fluoro-2-nitrophenoxy)methyl]pyrazole-3-carboxamide
SMILESCCn1ncc(NC(=O)c2ccn(COc3cc(F)ccc3[N+](=O)[O-])n2)c1C
InChIInChI=1S/C17H17FN6O4/c1-3-23-11(2)14(9-19-23)20-17(25)13-6-7-22(21-13)10-28-16-8-12(18)4-5-15(16)24(26)27/h4-9H,3,10H2,1-2H3,(H,20,25)
InChIKeyZORXIYWWAXQYEG-UHFFFAOYSA-N
XLogP2.74
TPSA117.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.36
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(2-nitrophenyl)pyrazole-3-carboxamide
CID 19280590
1-[(5-fluoro-2-nitrophenoxy)methyl]-N-propan-2-ylpyrazole-3-carboxamide
CID 19280550
N-(4,5-dimethyl-1,3-thiazol-2-yl)-1-[(5-fluoro-2-nitrophenoxy)methyl]pyrazole-3-carboxamide
CID 19276980
N-[1-[(2,4-dimethylphenoxy)methyl]pyrazol-4-yl]-1-[(5-fluoro-2-nitrophenoxy)methyl]pyrazole-3-carboxamide
CID 19276974
4-[[1-[(5-fluoro-2-nitrophenoxy)methyl]pyrazole-3-carbonyl]amino]-1-methyl-N-[(1-methylpyrazol-4-yl)methyl]pyrazole-5-carboxamide
CID 19276987
diethyl 5-[[1-[(5-fluoro-2-nitrophenoxy)methyl]pyrazole-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19280469
N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-1-[(5-fluoro-2-nitrophenoxy)methyl]pyrazole-3-carboxamide
CID 19280441
1-[(5-fluoro-2-nitrophenoxy)methyl]-N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]pyrazole-3-carboxamide
CID 19280585
1-[(2,4-difluorophenoxy)methyl]-N-(2-nitrophenyl)pyrazole-3-carboxamide
CID 19279998
N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-1-[(5-fluoro-2-nitrophenoxy)methyl]pyrazole-3-carboxamide
CID 19276883
N-(2,4-dimethylphenyl)-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide
CID 4776757
1-[(5-fluoro-2-nitrophenoxy)methyl]-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]pyrazole-3-carboxamide
CID 19280562

Frequently Asked Questions

What is the IUPAC name of N-(1-ethyl-5-methylpyrazol-4-yl)-1-[(5-fluoro-2-nitrophenoxy)methyl]pyrazole-3-carboxamide?
The IUPAC name of N-(1-ethyl-5-methylpyrazol-4-yl)-1-[(5-fluoro-2-nitrophenoxy)methyl]pyrazole-3-carboxamide (CID 19276936) is N-(1-ethyl-5-methylpyrazol-4-yl)-1-[(5-fluoro-2-nitrophenoxy)methyl]pyrazole-3-carboxamide.
What is the SMILES notation for N-(1-ethyl-5-methylpyrazol-4-yl)-1-[(5-fluoro-2-nitrophenoxy)methyl]pyrazole-3-carboxamide?
The canonical SMILES for N-(1-ethyl-5-methylpyrazol-4-yl)-1-[(5-fluoro-2-nitrophenoxy)methyl]pyrazole-3-carboxamide is CCn1ncc(NC(=O)c2ccn(COc3cc(F)ccc3[N+](=O)[O-])n2)c1C.
What is the InChIKey of N-(1-ethyl-5-methylpyrazol-4-yl)-1-[(5-fluoro-2-nitrophenoxy)methyl]pyrazole-3-carboxamide?
The InChIKey is ZORXIYWWAXQYEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN6O4/c1-3-23-11(2)14(9-19-23)20-17(25)13-6-7-22(21-13)10-28-16-8-12(18)4-5-15(16)24(26)27/h4-9H,3,10H2,1-2H3,(H,20,25).
What are the key properties of N-(1-ethyl-5-methylpyrazol-4-yl)-1-[(5-fluoro-2-nitrophenoxy)methyl]pyrazole-3-carboxamide?
N-(1-ethyl-5-methylpyrazol-4-yl)-1-[(5-fluoro-2-nitrophenoxy)methyl]pyrazole-3-carboxamide has a molecular weight of 388.36 g/mol, XLogP of 2.74, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-ethyl-5-methylpyrazol-4-yl)-1-[(5-fluoro-2-nitrophenoxy)methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 19276936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).