3-[4-(2-fluoro-4-nitrophenoxy)phenyl]-N,N-dimethylpyrazole-1-carboxamide

C18H15FN4O4 — CID 59501953

IUPAC3-[4-(2-fluoro-4-nitrophenoxy)phenyl]-N,N-dimethylpyrazole-1-carboxamide
SMILESCN(C)C(=O)n1ccc(-c2ccc(Oc3ccc([N+](=O)[O-])cc3F)cc2)n1
InChIInChI=1S/C18H15FN4O4/c1-21(2)18(24)22-10-9-16(20-22)12-3-6-14(7-4-12)27-17-8-5-13(23(25)26)11-15(17)19/h3-11H,1-2H3
InChIKeyFERZMTWDDVEOQI-UHFFFAOYSA-N
MW370.34 g/mol
LogP3.92
Rot. Bonds4

About 3-[4-(2-fluoro-4-nitrophenoxy)phenyl]-N,N-dimethylpyrazole-1-carboxamide

3-[4-(2-fluoro-4-nitrophenoxy)phenyl]-N,N-dimethylpyrazole-1-carboxamide (PubChem CID 59501953) has the molecular formula C18H15FN4O4 and a molecular weight of 370.34 g/mol. Its IUPAC name is 3-[4-(2-fluoro-4-nitrophenoxy)phenyl]-N,N-dimethylpyrazole-1-carboxamide.

Molecular Properties

Compound Name3-[4-(2-fluoro-4-nitrophenoxy)phenyl]-N,N-dimethylpyrazole-1-carboxamide
PubChem CID59501953
Molecular FormulaC18H15FN4O4
Molecular Weight370.34 g/mol
Exact Mass370.11
IUPAC Name3-[4-(2-fluoro-4-nitrophenoxy)phenyl]-N,N-dimethylpyrazole-1-carboxamide
SMILESCN(C)C(=O)n1ccc(-c2ccc(Oc3ccc([N+](=O)[O-])cc3F)cc2)n1
InChIInChI=1S/C18H15FN4O4/c1-21(2)18(24)22-10-9-16(20-22)12-3-6-14(7-4-12)27-17-8-5-13(23(25)26)11-15(17)19/h3-11H,1-2H3
InChIKeyFERZMTWDDVEOQI-UHFFFAOYSA-N
XLogP3.92
TPSA90.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.34
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 3-[4-(2-fluoro-4-nitrophenoxy)phenyl]-N,N-dimethylpyrazole-1-carboxamide?
The IUPAC name of 3-[4-(2-fluoro-4-nitrophenoxy)phenyl]-N,N-dimethylpyrazole-1-carboxamide (CID 59501953) is 3-[4-(2-fluoro-4-nitrophenoxy)phenyl]-N,N-dimethylpyrazole-1-carboxamide.
What is the SMILES notation for 3-[4-(2-fluoro-4-nitrophenoxy)phenyl]-N,N-dimethylpyrazole-1-carboxamide?
The canonical SMILES for 3-[4-(2-fluoro-4-nitrophenoxy)phenyl]-N,N-dimethylpyrazole-1-carboxamide is CN(C)C(=O)n1ccc(-c2ccc(Oc3ccc([N+](=O)[O-])cc3F)cc2)n1.
What is the InChIKey of 3-[4-(2-fluoro-4-nitrophenoxy)phenyl]-N,N-dimethylpyrazole-1-carboxamide?
The InChIKey is FERZMTWDDVEOQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN4O4/c1-21(2)18(24)22-10-9-16(20-22)12-3-6-14(7-4-12)27-17-8-5-13(23(25)26)11-15(17)19/h3-11H,1-2H3.
What are the key properties of 3-[4-(2-fluoro-4-nitrophenoxy)phenyl]-N,N-dimethylpyrazole-1-carboxamide?
3-[4-(2-fluoro-4-nitrophenoxy)phenyl]-N,N-dimethylpyrazole-1-carboxamide has a molecular weight of 370.34 g/mol, XLogP of 3.92, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-fluoro-4-nitrophenoxy)phenyl]-N,N-dimethylpyrazole-1-carboxamide is sourced from PubChem (CID 59501953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).