N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]-3-nitrobenzamide

C23H17FN4O3 — CID 2091027

IUPACN-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]-3-nitrobenzamide
SMILESO=C(NCc1cn(-c2ccccc2)nc1-c1ccc(F)cc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C23H17FN4O3/c24-19-11-9-16(10-12-19)22-18(15-27(26-22)20-6-2-1-3-7-20)14-25-23(29)17-5-4-8-21(13-17)28(30)31/h1-13,15H,14H2,(H,25,29)
InChIKeyCZTQCTRCAQHRIM-UHFFFAOYSA-N
MW416.41 g/mol
LogP4.52
Rot. Bonds6

About N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]-3-nitrobenzamide

N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]-3-nitrobenzamide (PubChem CID 2091027) has the molecular formula C23H17FN4O3 and a molecular weight of 416.41 g/mol. Its IUPAC name is N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]-3-nitrobenzamide
PubChem CID2091027
Molecular FormulaC23H17FN4O3
Molecular Weight416.41 g/mol
Exact Mass416.13
IUPAC NameN-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]-3-nitrobenzamide
SMILESO=C(NCc1cn(-c2ccccc2)nc1-c1ccc(F)cc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C23H17FN4O3/c24-19-11-9-16(10-12-19)22-18(15-27(26-22)20-6-2-1-3-7-20)14-25-23(29)17-5-4-8-21(13-17)28(30)31/h1-13,15H,14H2,(H,25,29)
InChIKeyCZTQCTRCAQHRIM-UHFFFAOYSA-N
XLogP4.52
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.41
LogP ≤ 54.52
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 N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]-3-nitrobenzamide?
The IUPAC name of N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]-3-nitrobenzamide (CID 2091027) is N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]-3-nitrobenzamide.
What is the SMILES notation for N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]-3-nitrobenzamide?
The canonical SMILES for N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]-3-nitrobenzamide is O=C(NCc1cn(-c2ccccc2)nc1-c1ccc(F)cc1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]-3-nitrobenzamide?
The InChIKey is CZTQCTRCAQHRIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17FN4O3/c24-19-11-9-16(10-12-19)22-18(15-27(26-22)20-6-2-1-3-7-20)14-25-23(29)17-5-4-8-21(13-17)28(30)31/h1-13,15H,14H2,(H,25,29).
What are the key properties of N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]-3-nitrobenzamide?
N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]-3-nitrobenzamide has a molecular weight of 416.41 g/mol, XLogP of 4.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]-3-nitrobenzamide is sourced from PubChem (CID 2091027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).