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

C23H16FN5O3 — CID 2319723

IUPACN-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-nitrobenzamide
SMILESO=C(NN=Cc1cn(-c2ccccc2)nc1-c1ccc(F)cc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C23H16FN5O3/c24-19-11-9-16(10-12-19)22-18(15-28(27-22)20-6-2-1-3-7-20)14-25-26-23(30)17-5-4-8-21(13-17)29(31)32/h1-15H,(H,26,30)
InChIKeySVCRMSDOBFNWIB-UHFFFAOYSA-N
MW429.41 g/mol
LogP4.35
Rot. Bonds6

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

N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-nitrobenzamide (PubChem CID 2319723) has the molecular formula C23H16FN5O3 and a molecular weight of 429.41 g/mol. Its IUPAC name is N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-nitrobenzamide
PubChem CID2319723
Molecular FormulaC23H16FN5O3
Molecular Weight429.41 g/mol
Exact Mass429.12
IUPAC NameN-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-nitrobenzamide
SMILESO=C(NN=Cc1cn(-c2ccccc2)nc1-c1ccc(F)cc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C23H16FN5O3/c24-19-11-9-16(10-12-19)22-18(15-28(27-22)20-6-2-1-3-7-20)14-25-26-23(30)17-5-4-8-21(13-17)29(31)32/h1-15H,(H,26,30)
InChIKeySVCRMSDOBFNWIB-UHFFFAOYSA-N
XLogP4.35
TPSA102.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.41
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-(1,3-diphenylpyrazol-4-yl)methylideneamino]-4-fluorobenzamide
CID 6179485
N-[(Z)-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-4-hydroxybenzamide
CID 9073073
4-chloro-N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide
CID 2222769
2-hydroxy-N-[(Z)-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide
CID 34257215
N-[(Z)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-4-nitrobenzamide
CID 34306104
N-[(1,3-diphenylpyrazol-4-yl)methylideneamino]-3-hydroxybenzamide
CID 1051210
2-bromo-N-[(E)-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide
CID 6897229
4-nitro-N-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylideneamino]benzamide
CID 4078955
1-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-phenylurea
CID 2330355
N-[(E)-(1,3-diphenylpyrazol-4-yl)methylideneamino]-4-hydroxybenzamide
CID 6906212
N-[[3-(9-ethylcarbazol-3-yl)-1-phenylpyrazol-4-yl]methylideneamino]-4-nitrobenzamide
CID 2309980
N-[(E)-(1,3-diphenylpyrazol-4-yl)methylideneamino]-3-(4-phenyltriazol-1-yl)benzamide
CID 162664511

Frequently Asked Questions

What is the IUPAC name of N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-nitrobenzamide?
The IUPAC name of N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-nitrobenzamide (CID 2319723) is N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-nitrobenzamide.
What is the SMILES notation for N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-nitrobenzamide?
The canonical SMILES for N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-nitrobenzamide is O=C(NN=Cc1cn(-c2ccccc2)nc1-c1ccc(F)cc1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-nitrobenzamide?
The InChIKey is SVCRMSDOBFNWIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16FN5O3/c24-19-11-9-16(10-12-19)22-18(15-28(27-22)20-6-2-1-3-7-20)14-25-26-23(30)17-5-4-8-21(13-17)29(31)32/h1-15H,(H,26,30).
What are the key properties of N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-nitrobenzamide?
N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-nitrobenzamide has a molecular weight of 429.41 g/mol, XLogP of 4.35, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-nitrobenzamide is sourced from PubChem (CID 2319723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).