N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]-2-nitrobenzamide

C23H17FN4O3 — CID 24516164

IUPACN-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]-2-nitrobenzamide
SMILESO=C(NCc1cn(-c2ccccc2)nc1-c1ccc(F)cc1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C23H17FN4O3/c24-18-12-10-16(11-13-18)22-17(15-27(26-22)19-6-2-1-3-7-19)14-25-23(29)20-8-4-5-9-21(20)28(30)31/h1-13,15H,14H2,(H,25,29)
InChIKeyRYASREHYMSWKAE-UHFFFAOYSA-N
MW416.41 g/mol
LogP4.52
Rot. Bonds6

About N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]-2-nitrobenzamide

N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]-2-nitrobenzamide (PubChem CID 24516164) 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]-2-nitrobenzamide.

Molecular Properties

Compound NameN-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]-2-nitrobenzamide
PubChem CID24516164
Molecular FormulaC23H17FN4O3
Molecular Weight416.41 g/mol
Exact Mass416.13
IUPAC NameN-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]-2-nitrobenzamide
SMILESO=C(NCc1cn(-c2ccccc2)nc1-c1ccc(F)cc1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C23H17FN4O3/c24-18-12-10-16(11-13-18)22-17(15-27(26-22)19-6-2-1-3-7-19)14-25-23(29)20-8-4-5-9-21(20)28(30)31/h1-13,15H,14H2,(H,25,29)
InChIKeyRYASREHYMSWKAE-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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Related Compounds

3-(4-fluorophenyl)-N-(2-nitrophenyl)-1-phenylpyrazole-4-carboxamide
CID 4114034
N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-2-nitrobenzamide
CID 25488874
N-benzyl-3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxamide
CID 1356321
2-[cyclopropanecarbonyl(methyl)amino]-N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]benzamide
CID 46494346
2-ethoxy-N-[2-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylamino]-2-oxoethyl]benzamide
CID 24551887
N-[(1,3-diphenylpyrazol-4-yl)methyl]-5-nitrofuran-2-carboxamide
CID 42358565
N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]-6-methylpyridine-3-carboxamide
CID 46511717
N-[(1,3-diphenylpyrazol-4-yl)methyl]-5-ethoxy-4-methoxy-2-nitrobenzamide
CID 24548719
3-fluoro-N-[2-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylamino]-2-oxoethyl]benzamide
CID 24551889
N-[(2-fluorophenyl)methyl]-2-nitrobenzamide
CID 7924688
(1S)-2-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylamino]-1-phenylethanol
CID 51923545
3-ethyl-N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 8589814

Frequently Asked Questions

What is the IUPAC name of N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]-2-nitrobenzamide?
The IUPAC name of N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]-2-nitrobenzamide (CID 24516164) is N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]-2-nitrobenzamide.
What is the SMILES notation for N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]-2-nitrobenzamide?
The canonical SMILES for N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]-2-nitrobenzamide is O=C(NCc1cn(-c2ccccc2)nc1-c1ccc(F)cc1)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]-2-nitrobenzamide?
The InChIKey is RYASREHYMSWKAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17FN4O3/c24-18-12-10-16(11-13-18)22-17(15-27(26-22)19-6-2-1-3-7-19)14-25-23(29)20-8-4-5-9-21(20)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]-2-nitrobenzamide?
N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]-2-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]-2-nitrobenzamide is sourced from PubChem (CID 24516164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).