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

C16H17FN4O5 — CID 19280431

IUPAC1-[(5-fluoro-2-nitrophenoxy)methyl]-N-(oxolan-2-ylmethyl)pyrazole-3-carboxamide
SMILESO=C(NCC1CCCO1)c1ccn(COc2cc(F)ccc2[N+](=O)[O-])n1
InChIInChI=1S/C16H17FN4O5/c17-11-3-4-14(21(23)24)15(8-11)26-10-20-6-5-13(19-20)16(22)18-9-12-2-1-7-25-12/h3-6,8,12H,1-2,7,9-10H2,(H,18,22)
InChIKeyRKJMNPXWESORIC-UHFFFAOYSA-N
MW364.33 g/mol
LogP1.88
Rot. Bonds7

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

1-[(5-fluoro-2-nitrophenoxy)methyl]-N-(oxolan-2-ylmethyl)pyrazole-3-carboxamide (PubChem CID 19280431) has the molecular formula C16H17FN4O5 and a molecular weight of 364.33 g/mol. Its IUPAC name is 1-[(5-fluoro-2-nitrophenoxy)methyl]-N-(oxolan-2-ylmethyl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[(5-fluoro-2-nitrophenoxy)methyl]-N-(oxolan-2-ylmethyl)pyrazole-3-carboxamide
PubChem CID19280431
Molecular FormulaC16H17FN4O5
Molecular Weight364.33 g/mol
Exact Mass364.12
IUPAC Name1-[(5-fluoro-2-nitrophenoxy)methyl]-N-(oxolan-2-ylmethyl)pyrazole-3-carboxamide
SMILESO=C(NCC1CCCO1)c1ccn(COc2cc(F)ccc2[N+](=O)[O-])n1
InChIInChI=1S/C16H17FN4O5/c17-11-3-4-14(21(23)24)15(8-11)26-10-20-6-5-13(19-20)16(22)18-9-12-2-1-7-25-12/h3-6,8,12H,1-2,7,9-10H2,(H,18,22)
InChIKeyRKJMNPXWESORIC-UHFFFAOYSA-N
XLogP1.88
TPSA108.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.33
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-propan-2-ylpyrazole-3-carboxamide
CID 19280550
N-(oxolan-2-ylmethyl)-1-[(4-phenylphenoxy)methyl]pyrazole-3-carboxamide
CID 19273323
N-(4,5-dimethyl-1,3-thiazol-2-yl)-1-[(5-fluoro-2-nitrophenoxy)methyl]pyrazole-3-carboxamide
CID 19276980
3-fluoro-4-nitro-N-(oxolan-2-ylmethyl)benzamide
CID 55103551
N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-1-[(5-fluoro-2-nitrophenoxy)methyl]pyrazole-3-carboxamide
CID 19280441
N-ethyl-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide
CID 19274189
1-[(2-nitrophenoxy)methyl]-N-(2,3,5,6-tetrafluorophenyl)pyrazole-3-carboxamide
CID 19273935
1-[(5-methyl-2-nitrophenoxy)methyl]pyrazole-3-carbohydrazide
CID 19618722
1-[(5-fluoro-2-nitrophenoxy)methyl]-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]pyrazole-3-carboxamide
CID 19280463
N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-1-[(5-fluoro-2-nitrophenoxy)methyl]pyrazole-3-carboxamide
CID 19276883
N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-1-[(5-fluoro-2-nitrophenoxy)methyl]-N-methylpyrazole-3-carboxamide
CID 19279060
2-(2-nitrophenoxy)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 717198

Frequently Asked Questions

What is the IUPAC name of 1-[(5-fluoro-2-nitrophenoxy)methyl]-N-(oxolan-2-ylmethyl)pyrazole-3-carboxamide?
The IUPAC name of 1-[(5-fluoro-2-nitrophenoxy)methyl]-N-(oxolan-2-ylmethyl)pyrazole-3-carboxamide (CID 19280431) is 1-[(5-fluoro-2-nitrophenoxy)methyl]-N-(oxolan-2-ylmethyl)pyrazole-3-carboxamide.
What is the SMILES notation for 1-[(5-fluoro-2-nitrophenoxy)methyl]-N-(oxolan-2-ylmethyl)pyrazole-3-carboxamide?
The canonical SMILES for 1-[(5-fluoro-2-nitrophenoxy)methyl]-N-(oxolan-2-ylmethyl)pyrazole-3-carboxamide is O=C(NCC1CCCO1)c1ccn(COc2cc(F)ccc2[N+](=O)[O-])n1.
What is the InChIKey of 1-[(5-fluoro-2-nitrophenoxy)methyl]-N-(oxolan-2-ylmethyl)pyrazole-3-carboxamide?
The InChIKey is RKJMNPXWESORIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN4O5/c17-11-3-4-14(21(23)24)15(8-11)26-10-20-6-5-13(19-20)16(22)18-9-12-2-1-7-25-12/h3-6,8,12H,1-2,7,9-10H2,(H,18,22).
What are the key properties of 1-[(5-fluoro-2-nitrophenoxy)methyl]-N-(oxolan-2-ylmethyl)pyrazole-3-carboxamide?
1-[(5-fluoro-2-nitrophenoxy)methyl]-N-(oxolan-2-ylmethyl)pyrazole-3-carboxamide has a molecular weight of 364.33 g/mol, XLogP of 1.88, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-fluoro-2-nitrophenoxy)methyl]-N-(oxolan-2-ylmethyl)pyrazole-3-carboxamide is sourced from PubChem (CID 19280431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).