3-(4-fluorophenyl)-N-(4-methyl-3-nitrophenyl)-1-phenylpyrazole-4-carboxamide

C23H17FN4O3 — CID 1290332

IUPAC3-(4-fluorophenyl)-N-(4-methyl-3-nitrophenyl)-1-phenylpyrazole-4-carboxamide
SMILESCc1ccc(NC(=O)c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C23H17FN4O3/c1-15-7-12-18(13-21(15)28(30)31)25-23(29)20-14-27(19-5-3-2-4-6-19)26-22(20)16-8-10-17(24)11-9-16/h2-14H,1H3,(H,25,29)
InChIKeyRYWRHMFDJDIYQO-UHFFFAOYSA-N
MW416.41 g/mol
LogP5.15
Rot. Bonds5

About 3-(4-fluorophenyl)-N-(4-methyl-3-nitrophenyl)-1-phenylpyrazole-4-carboxamide

3-(4-fluorophenyl)-N-(4-methyl-3-nitrophenyl)-1-phenylpyrazole-4-carboxamide (PubChem CID 1290332) has the molecular formula C23H17FN4O3 and a molecular weight of 416.41 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-N-(4-methyl-3-nitrophenyl)-1-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound Name3-(4-fluorophenyl)-N-(4-methyl-3-nitrophenyl)-1-phenylpyrazole-4-carboxamide
PubChem CID1290332
Molecular FormulaC23H17FN4O3
Molecular Weight416.41 g/mol
Exact Mass416.13
IUPAC Name3-(4-fluorophenyl)-N-(4-methyl-3-nitrophenyl)-1-phenylpyrazole-4-carboxamide
SMILESCc1ccc(NC(=O)c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C23H17FN4O3/c1-15-7-12-18(13-21(15)28(30)31)25-23(29)20-14-27(19-5-3-2-4-6-19)26-22(20)16-8-10-17(24)11-9-16/h2-14H,1H3,(H,25,29)
InChIKeyRYWRHMFDJDIYQO-UHFFFAOYSA-N
XLogP5.15
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.41
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-fluorophenyl)-N-(4-methyl-3-nitrophenyl)-1-phenylpyrazole-4-carboxamide?
The IUPAC name of 3-(4-fluorophenyl)-N-(4-methyl-3-nitrophenyl)-1-phenylpyrazole-4-carboxamide (CID 1290332) is 3-(4-fluorophenyl)-N-(4-methyl-3-nitrophenyl)-1-phenylpyrazole-4-carboxamide.
What is the SMILES notation for 3-(4-fluorophenyl)-N-(4-methyl-3-nitrophenyl)-1-phenylpyrazole-4-carboxamide?
The canonical SMILES for 3-(4-fluorophenyl)-N-(4-methyl-3-nitrophenyl)-1-phenylpyrazole-4-carboxamide is Cc1ccc(NC(=O)c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)cc1[N+](=O)[O-].
What is the InChIKey of 3-(4-fluorophenyl)-N-(4-methyl-3-nitrophenyl)-1-phenylpyrazole-4-carboxamide?
The InChIKey is RYWRHMFDJDIYQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17FN4O3/c1-15-7-12-18(13-21(15)28(30)31)25-23(29)20-14-27(19-5-3-2-4-6-19)26-22(20)16-8-10-17(24)11-9-16/h2-14H,1H3,(H,25,29).
What are the key properties of 3-(4-fluorophenyl)-N-(4-methyl-3-nitrophenyl)-1-phenylpyrazole-4-carboxamide?
3-(4-fluorophenyl)-N-(4-methyl-3-nitrophenyl)-1-phenylpyrazole-4-carboxamide has a molecular weight of 416.41 g/mol, XLogP of 5.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-N-(4-methyl-3-nitrophenyl)-1-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 1290332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).