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

C17H12FN5O6 — CID 19280590

IUPAC1-[(5-fluoro-2-nitrophenoxy)methyl]-N-(2-nitrophenyl)pyrazole-3-carboxamide
SMILESO=C(Nc1ccccc1[N+](=O)[O-])c1ccn(COc2cc(F)ccc2[N+](=O)[O-])n1
InChIInChI=1S/C17H12FN5O6/c18-11-5-6-15(23(27)28)16(9-11)29-10-21-8-7-13(20-21)17(24)19-12-3-1-2-4-14(12)22(25)26/h1-9H,10H2,(H,19,24)
InChIKeyKJEFFZJFPZAHTF-UHFFFAOYSA-N
MW401.31 g/mol
LogP3.13
Rot. Bonds7

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

1-[(5-fluoro-2-nitrophenoxy)methyl]-N-(2-nitrophenyl)pyrazole-3-carboxamide (PubChem CID 19280590) has the molecular formula C17H12FN5O6 and a molecular weight of 401.31 g/mol. Its IUPAC name is 1-[(5-fluoro-2-nitrophenoxy)methyl]-N-(2-nitrophenyl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[(5-fluoro-2-nitrophenoxy)methyl]-N-(2-nitrophenyl)pyrazole-3-carboxamide
PubChem CID19280590
Molecular FormulaC17H12FN5O6
Molecular Weight401.31 g/mol
Exact Mass401.08
IUPAC Name1-[(5-fluoro-2-nitrophenoxy)methyl]-N-(2-nitrophenyl)pyrazole-3-carboxamide
SMILESO=C(Nc1ccccc1[N+](=O)[O-])c1ccn(COc2cc(F)ccc2[N+](=O)[O-])n1
InChIInChI=1S/C17H12FN5O6/c18-11-5-6-15(23(27)28)16(9-11)29-10-21-8-7-13(20-21)17(24)19-12-3-1-2-4-14(12)22(25)26/h1-9H,10H2,(H,19,24)
InChIKeyKJEFFZJFPZAHTF-UHFFFAOYSA-N
XLogP3.13
TPSA142.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.31
LogP ≤ 53.13
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-[(2,4-difluorophenoxy)methyl]-N-(2-nitrophenyl)pyrazole-3-carboxamide
CID 19279998
1-[(5-fluoro-2-nitrophenoxy)methyl]-N-propan-2-ylpyrazole-3-carboxamide
CID 19280550
N-(1-ethyl-5-methylpyrazol-4-yl)-1-[(5-fluoro-2-nitrophenoxy)methyl]pyrazole-3-carboxamide
CID 19276936
1-[(2-nitrophenoxy)methyl]-N-(2,3,5,6-tetrafluorophenyl)pyrazole-3-carboxamide
CID 19273935
N-(4,5-dimethyl-1,3-thiazol-2-yl)-1-[(5-fluoro-2-nitrophenoxy)methyl]pyrazole-3-carboxamide
CID 19276980
N-(2,4-dimethylphenyl)-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide
CID 4776757
N-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-1-[(5-fluoro-2-nitrophenoxy)methyl]pyrazole-3-carboxamide
CID 19276901
1-[(2-nitrophenoxy)methyl]-N-(4-nitrophenyl)pyrazole-3-carboxamide
CID 19273936
N-(3-hydroxyphenyl)-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide
CID 19279547
N-(1-benzyl-1,2,4-triazol-3-yl)-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide
CID 19274133
N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-1-[(5-fluoro-2-nitrophenoxy)methyl]pyrazole-3-carboxamide
CID 19280441
1-[(2-nitrophenoxy)methyl]-N-propan-2-ylpyrazole-3-carboxamide
CID 19274039

Frequently Asked Questions

What is the IUPAC name of 1-[(5-fluoro-2-nitrophenoxy)methyl]-N-(2-nitrophenyl)pyrazole-3-carboxamide?
The IUPAC name of 1-[(5-fluoro-2-nitrophenoxy)methyl]-N-(2-nitrophenyl)pyrazole-3-carboxamide (CID 19280590) is 1-[(5-fluoro-2-nitrophenoxy)methyl]-N-(2-nitrophenyl)pyrazole-3-carboxamide.
What is the SMILES notation for 1-[(5-fluoro-2-nitrophenoxy)methyl]-N-(2-nitrophenyl)pyrazole-3-carboxamide?
The canonical SMILES for 1-[(5-fluoro-2-nitrophenoxy)methyl]-N-(2-nitrophenyl)pyrazole-3-carboxamide is O=C(Nc1ccccc1[N+](=O)[O-])c1ccn(COc2cc(F)ccc2[N+](=O)[O-])n1.
What is the InChIKey of 1-[(5-fluoro-2-nitrophenoxy)methyl]-N-(2-nitrophenyl)pyrazole-3-carboxamide?
The InChIKey is KJEFFZJFPZAHTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12FN5O6/c18-11-5-6-15(23(27)28)16(9-11)29-10-21-8-7-13(20-21)17(24)19-12-3-1-2-4-14(12)22(25)26/h1-9H,10H2,(H,19,24).
What are the key properties of 1-[(5-fluoro-2-nitrophenoxy)methyl]-N-(2-nitrophenyl)pyrazole-3-carboxamide?
1-[(5-fluoro-2-nitrophenoxy)methyl]-N-(2-nitrophenyl)pyrazole-3-carboxamide has a molecular weight of 401.31 g/mol, XLogP of 3.13, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-fluoro-2-nitrophenoxy)methyl]-N-(2-nitrophenyl)pyrazole-3-carboxamide is sourced from PubChem (CID 19280590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).