N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(5-fluoro-2-nitrophenoxy)acetamide

C19H17FN4O5 — CID 2441613

IUPACN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(5-fluoro-2-nitrophenoxy)acetamide
SMILESCc1c(NC(=O)COc2cc(F)ccc2[N+](=O)[O-])c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C19H17FN4O5/c1-12-18(19(26)23(22(12)2)14-6-4-3-5-7-14)21-17(25)11-29-16-10-13(20)8-9-15(16)24(27)28/h3-10H,11H2,1-2H3,(H,21,25)
InChIKeyVLIUYJKCJPXVQM-UHFFFAOYSA-N
MW400.37 g/mol
LogP2.55
Rot. Bonds6

About N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(5-fluoro-2-nitrophenoxy)acetamide

N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(5-fluoro-2-nitrophenoxy)acetamide (PubChem CID 2441613) has the molecular formula C19H17FN4O5 and a molecular weight of 400.37 g/mol. Its IUPAC name is N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(5-fluoro-2-nitrophenoxy)acetamide.

Molecular Properties

Compound NameN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(5-fluoro-2-nitrophenoxy)acetamide
PubChem CID2441613
Molecular FormulaC19H17FN4O5
Molecular Weight400.37 g/mol
Exact Mass400.12
IUPAC NameN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(5-fluoro-2-nitrophenoxy)acetamide
SMILESCc1c(NC(=O)COc2cc(F)ccc2[N+](=O)[O-])c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C19H17FN4O5/c1-12-18(19(26)23(22(12)2)14-6-4-3-5-7-14)21-17(25)11-29-16-10-13(20)8-9-15(16)24(27)28/h3-10H,11H2,1-2H3,(H,21,25)
InChIKeyVLIUYJKCJPXVQM-UHFFFAOYSA-N
XLogP2.55
TPSA108.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.37
LogP ≤ 52.55
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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Frequently Asked Questions

What is the IUPAC name of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(5-fluoro-2-nitrophenoxy)acetamide?
The IUPAC name of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(5-fluoro-2-nitrophenoxy)acetamide (CID 2441613) is N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(5-fluoro-2-nitrophenoxy)acetamide.
What is the SMILES notation for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(5-fluoro-2-nitrophenoxy)acetamide?
The canonical SMILES for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(5-fluoro-2-nitrophenoxy)acetamide is Cc1c(NC(=O)COc2cc(F)ccc2[N+](=O)[O-])c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(5-fluoro-2-nitrophenoxy)acetamide?
The InChIKey is VLIUYJKCJPXVQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN4O5/c1-12-18(19(26)23(22(12)2)14-6-4-3-5-7-14)21-17(25)11-29-16-10-13(20)8-9-15(16)24(27)28/h3-10H,11H2,1-2H3,(H,21,25).
What are the key properties of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(5-fluoro-2-nitrophenoxy)acetamide?
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(5-fluoro-2-nitrophenoxy)acetamide has a molecular weight of 400.37 g/mol, XLogP of 2.55, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(5-fluoro-2-nitrophenoxy)acetamide is sourced from PubChem (CID 2441613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).