ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 3968107

Chemical ID:

3968107

Name [?]:

4-butyl-1,2-diphenyl-pyrazolidine-3,5-dione

SMILES [?]:

CCCCC1C(=O)N(N(C1=O)c2ccccc2)c3ccccc3

InChi [?]:

InChI=1/C19H20N2O2/c1-2-3-14-17-18(22)20(15-10-6-4-7-11-15)21(19(17)23)16-12-8-5-9-13-16/h4-13,17H,2-3,14H2,1H3

InChi Info:

AuxInfo=1/0/N:1,2,3,15,21,14,16,20,22,13,17,19,23,4,12,18,5,10,6,9,8,11,7/E:(4,5)(6,7,8,9)(10,11,12,13)(15,16)(18,19)(20,21)(22,23)/rA:23nCCCCCCONNCOCCCCCCCCCCCC/rB:s1;s2;s3;s4;s5;d6;s6;s8;s5s9;d10;s9;s12;d13;s14;d15;d12s16;s8;s18;d19;s20;d21;d18s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₂₀N₂O₂
All Atoms:	23
Heavy Atoms:	23
Chiral Atoms:	0

ZAP Information [?]

Total:	10.3235
Area:	505.789
Solvation:	-2.3212
Coulombic:	-29.471

Bond Count [?]

All:	25
Single:	17
Double:	8
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	308.374
H-Bond Donors:	0
H-Bond Acceptors:	4
XLogP:	3.71
LogP (Chemaxon):	4.22

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value