ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 3994514

Chemical ID:

3994514

Name [?]:

2,5-diphenyl-4H-pyrazol-3-one

SMILES [?]:

c1ccc(cc1)C2=NN(C(=O)C2)c3ccccc3

InChi [?]:

InChI=1/C15H12N2O/c18-15-11-14(12-7-3-1-4-8-12)16-17(15)13-9-5-2-6-10-13/h1-10H,11H2

InChi Info:

AuxInfo=1/0/N:1,16,2,6,15,17,3,5,14,18,12,4,13,7,10,8,9,11/E:(3,4)(5,6)(7,8)(9,10)/rA:18nCCCCCCCNNCOCCCCCCC/rB:s1;d2;s3;d4;d1s5;s4;d7;s8;s9;d10;s7s10;s9;s13;d14;s15;d16;d13s17;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₅H₁₂N₂O
All Atoms:	18
Heavy Atoms:	18
Chiral Atoms:	0

ZAP Information [?]

Total:	8.52808
Area:	424.299
Solvation:	-2.0794
Coulombic:	-17.0284

Bond Count [?]

All:	20
Single:	12
Double:	8
Rotors:	2
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	236.269
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	3.16
LogP (Chemaxon):	3.1

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value