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

C31H25ClN4O — CID 4518561

IUPAC2-chloro-N-[[4-[3-phenyl-5-(2-phenylethenyl)-1,3-dihydropyrazol-2-yl]phenyl]methylideneamino]benzamide
SMILESO=C(NN=Cc1ccc(N2NC(C=Cc3ccccc3)=CC2c2ccccc2)cc1)c1ccccc1Cl
InChIInChI=1S/C31H25ClN4O/c32-29-14-8-7-13-28(29)31(37)34-33-22-24-16-19-27(20-17-24)36-30(25-11-5-2-6-12-25)21-26(35-36)18-15-23-9-3-1-4-10-23/h1-22,30,35H,(H,34,37)
InChIKeyDGDSBURTMLXGBF-UHFFFAOYSA-N
MW505.02 g/mol
LogP6.77
Rot. Bonds7

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

2-chloro-N-[[4-[3-phenyl-5-(2-phenylethenyl)-1,3-dihydropyrazol-2-yl]phenyl]methylideneamino]benzamide (PubChem CID 4518561) has the molecular formula C31H25ClN4O and a molecular weight of 505.02 g/mol. Its IUPAC name is 2-chloro-N-[[4-[3-phenyl-5-(2-phenylethenyl)-1,3-dihydropyrazol-2-yl]phenyl]methylideneamino]benzamide.

Molecular Properties

Compound Name2-chloro-N-[[4-[3-phenyl-5-(2-phenylethenyl)-1,3-dihydropyrazol-2-yl]phenyl]methylideneamino]benzamide
PubChem CID4518561
Molecular FormulaC31H25ClN4O
Molecular Weight505.02 g/mol
Exact Mass504.17
IUPAC Name2-chloro-N-[[4-[3-phenyl-5-(2-phenylethenyl)-1,3-dihydropyrazol-2-yl]phenyl]methylideneamino]benzamide
SMILESO=C(NN=Cc1ccc(N2NC(C=Cc3ccccc3)=CC2c2ccccc2)cc1)c1ccccc1Cl
InChIInChI=1S/C31H25ClN4O/c32-29-14-8-7-13-28(29)31(37)34-33-22-24-16-19-27(20-17-24)36-30(25-11-5-2-6-12-25)21-26(35-36)18-15-23-9-3-1-4-10-23/h1-22,30,35H,(H,34,37)
InChIKeyDGDSBURTMLXGBF-UHFFFAOYSA-N
XLogP6.77
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.02
LogP ≤ 56.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-nitro-N-[[4-[3-phenyl-5-(2-phenylethenyl)-1,3-dihydropyrazol-2-yl]phenyl]methylideneamino]benzamide
CID 4518559
2-chloro-N-[(Z)-(1-phenylpyrrol-3-yl)methylideneamino]benzamide
CID 50854715
N-[(Z)-[4-[3,5-bis(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]-2-chlorobenzamide
CID 6149943
2-chloro-N-[(3-chlorophenyl)methylideneamino]benzamide
CID 689911
2-chloro-N-[[4-(5,6-dimethyl-1,3-dihydroisoindol-2-yl)phenyl]methylideneamino]benzamide
CID 2249500
N-[(E)-benzylideneamino]-2-(hydroxymethyl)benzamide
CID 138392331
(3R)-2-(2-chlorophenyl)-3-(4-methoxyphenyl)-5-[2-(4-methoxyphenyl)ethenyl]-1,3-dihydropyrazole
CID 6999409
N-[(E)-benzylideneamino]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide
CID 42991403
2-chloro-N-[2-[2-[(4-chlorophenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 3436111
2-chloro-N-[(Z)-(4-hydroxy-3-iodophenyl)methylideneamino]benzamide
CID 135642762
2-chloro-N-[[(1E,4E)-1,5-diphenylpenta-1,4-dien-3-ylidene]amino]benzamide
CID 2227519
2-chloro-N-[(4-hydroxy-3,5-dimethylphenyl)methylideneamino]benzamide
CID 4002314

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[4-[3-phenyl-5-(2-phenylethenyl)-1,3-dihydropyrazol-2-yl]phenyl]methylideneamino]benzamide?
The IUPAC name of 2-chloro-N-[[4-[3-phenyl-5-(2-phenylethenyl)-1,3-dihydropyrazol-2-yl]phenyl]methylideneamino]benzamide (CID 4518561) is 2-chloro-N-[[4-[3-phenyl-5-(2-phenylethenyl)-1,3-dihydropyrazol-2-yl]phenyl]methylideneamino]benzamide.
What is the SMILES notation for 2-chloro-N-[[4-[3-phenyl-5-(2-phenylethenyl)-1,3-dihydropyrazol-2-yl]phenyl]methylideneamino]benzamide?
The canonical SMILES for 2-chloro-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)c1ccccc1Cl.
What is the InChIKey of 2-chloro-N-[[4-[3-phenyl-5-(2-phenylethenyl)-1,3-dihydropyrazol-2-yl]phenyl]methylideneamino]benzamide?
The InChIKey is DGDSBURTMLXGBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25ClN4O/c32-29-14-8-7-13-28(29)31(37)34-33-22-24-16-19-27(20-17-24)36-30(25-11-5-2-6-12-25)21-26(35-36)18-15-23-9-3-1-4-10-23/h1-22,30,35H,(H,34,37).
What are the key properties of 2-chloro-N-[[4-[3-phenyl-5-(2-phenylethenyl)-1,3-dihydropyrazol-2-yl]phenyl]methylideneamino]benzamide?
2-chloro-N-[[4-[3-phenyl-5-(2-phenylethenyl)-1,3-dihydropyrazol-2-yl]phenyl]methylideneamino]benzamide has a molecular weight of 505.02 g/mol, XLogP of 6.77, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[4-[3-phenyl-5-(2-phenylethenyl)-1,3-dihydropyrazol-2-yl]phenyl]methylideneamino]benzamide is sourced from PubChem (CID 4518561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).