2-nitro-N-[[4-[3-phenyl-5-(2-phenylethenyl)-1,3-dihydropyrazol-2-yl]phenyl]methylideneamino]benzamide

C31H25N5O3 — CID 4518559

IUPAC2-nitro-N-[[4-[3-phenyl-5-(2-phenylethenyl)-1,3-dihydropyrazol-2-yl]phenyl]methylideneamino]benzamide
SMILESO=C(NN=Cc1ccc(N2NC(C=Cc3ccccc3)=CC2c2ccccc2)cc1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C31H25N5O3/c37-31(28-13-7-8-14-29(28)36(38)39)33-32-22-24-16-19-27(20-17-24)35-30(25-11-5-2-6-12-25)21-26(34-35)18-15-23-9-3-1-4-10-23/h1-22,30,34H,(H,33,37)
InChIKeyCYWVNQFDWWUKTP-UHFFFAOYSA-N
MW515.57 g/mol
LogP6.02
Rot. Bonds8

About 2-nitro-N-[[4-[3-phenyl-5-(2-phenylethenyl)-1,3-dihydropyrazol-2-yl]phenyl]methylideneamino]benzamide

2-nitro-N-[[4-[3-phenyl-5-(2-phenylethenyl)-1,3-dihydropyrazol-2-yl]phenyl]methylideneamino]benzamide (PubChem CID 4518559) has the molecular formula C31H25N5O3 and a molecular weight of 515.57 g/mol. Its IUPAC name is 2-nitro-N-[[4-[3-phenyl-5-(2-phenylethenyl)-1,3-dihydropyrazol-2-yl]phenyl]methylideneamino]benzamide.

Molecular Properties

Compound Name2-nitro-N-[[4-[3-phenyl-5-(2-phenylethenyl)-1,3-dihydropyrazol-2-yl]phenyl]methylideneamino]benzamide
PubChem CID4518559
Molecular FormulaC31H25N5O3
Molecular Weight515.57 g/mol
Exact Mass515.20
IUPAC Name2-nitro-N-[[4-[3-phenyl-5-(2-phenylethenyl)-1,3-dihydropyrazol-2-yl]phenyl]methylideneamino]benzamide
SMILESO=C(NN=Cc1ccc(N2NC(C=Cc3ccccc3)=CC2c2ccccc2)cc1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C31H25N5O3/c37-31(28-13-7-8-14-29(28)36(38)39)33-32-22-24-16-19-27(20-17-24)35-30(25-11-5-2-6-12-25)21-26(34-35)18-15-23-9-3-1-4-10-23/h1-22,30,34H,(H,33,37)
InChIKeyCYWVNQFDWWUKTP-UHFFFAOYSA-N
XLogP6.02
TPSA99.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.57
LogP ≤ 56.02
H-Bond Donors ≤ 52
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

2-nitro-N-[(E)-[4-[(E)-[(2-nitrobenzoyl)hydrazinylidene]methyl]phenyl]methylideneamino]benzamide
CID 6870006
[4-[[(2-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 3-(4-nitrophenyl)prop-2-enoate
CID 5233462
N-[(Z)-(3-bromo-4-hydroxyphenyl)methylideneamino]-2-nitrobenzamide
CID 137021200
2-nitro-N-[(Z)-thiophen-2-ylmethylideneamino]benzamide
CID 5394670
N-(1,3-benzodioxol-5-ylmethylideneamino)-2-nitrobenzamide
CID 693965
N-[(Z)-(2-methyl-1H-indol-3-yl)methylideneamino]-2-nitrobenzamide
CID 136899350
N-[[(E)-2-bromo-3-phenylprop-2-enylidene]amino]-2-nitrobenzamide
CID 1367855
N-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-nitrobenzamide
CID 136844919
2-nitro-N-(pyridin-2-ylmethylideneamino)benzamide
CID 4263662
2-chloro-N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]benzamide
CID 135696942
N-[(Z)-(1-hydroxynaphthalen-2-yl)methylideneamino]-2-nitrobenzamide
CID 136670478
N-[(Z)-(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-2-nitrobenzamide
CID 94831748

Frequently Asked Questions

What is the IUPAC name of 2-nitro-N-[[4-[3-phenyl-5-(2-phenylethenyl)-1,3-dihydropyrazol-2-yl]phenyl]methylideneamino]benzamide?
The IUPAC name of 2-nitro-N-[[4-[3-phenyl-5-(2-phenylethenyl)-1,3-dihydropyrazol-2-yl]phenyl]methylideneamino]benzamide (CID 4518559) is 2-nitro-N-[[4-[3-phenyl-5-(2-phenylethenyl)-1,3-dihydropyrazol-2-yl]phenyl]methylideneamino]benzamide.
What is the SMILES notation for 2-nitro-N-[[4-[3-phenyl-5-(2-phenylethenyl)-1,3-dihydropyrazol-2-yl]phenyl]methylideneamino]benzamide?
The canonical SMILES for 2-nitro-N-[[4-[3-phenyl-5-(2-phenylethenyl)-1,3-dihydropyrazol-2-yl]phenyl]methylideneamino]benzamide is O=C(NN=Cc1ccc(N2NC(C=Cc3ccccc3)=CC2c2ccccc2)cc1)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-nitro-N-[[4-[3-phenyl-5-(2-phenylethenyl)-1,3-dihydropyrazol-2-yl]phenyl]methylideneamino]benzamide?
The InChIKey is CYWVNQFDWWUKTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25N5O3/c37-31(28-13-7-8-14-29(28)36(38)39)33-32-22-24-16-19-27(20-17-24)35-30(25-11-5-2-6-12-25)21-26(34-35)18-15-23-9-3-1-4-10-23/h1-22,30,34H,(H,33,37).
What are the key properties of 2-nitro-N-[[4-[3-phenyl-5-(2-phenylethenyl)-1,3-dihydropyrazol-2-yl]phenyl]methylideneamino]benzamide?
2-nitro-N-[[4-[3-phenyl-5-(2-phenylethenyl)-1,3-dihydropyrazol-2-yl]phenyl]methylideneamino]benzamide has a molecular weight of 515.57 g/mol, XLogP of 6.02, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-N-[[4-[3-phenyl-5-(2-phenylethenyl)-1,3-dihydropyrazol-2-yl]phenyl]methylideneamino]benzamide is sourced from PubChem (CID 4518559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).