ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6921150

Chemical ID:

6921150

Name [?]:

1-benzyl-3-(4-methoxyphenyl)-pyrazole-4-carbaldehyde

SMILES [?]:

COc1ccc(cc1)c2c(cn(n2)Cc3ccccc3)C=O

InChi [?]:

InChI=1/C18H16N2O2/c1-22-17-9-7-15(8-10-17)18-16(13-21)12-20(19-18)11-14-5-3-2-4-6-14/h2-10,12-13H,11H2,1H3

InChi Info:

AuxInfo=1/0/N:1,18,17,19,16,20,5,7,4,8,14,11,21,15,6,10,3,9,13,12,22,2/E:(3,4)(5,6)(7,8)(9,10)/rA:22nCOCCCCCCCCCNNCCCCCCCCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s11;d9s12;s12;s14;s15;d16;s17;d18;d15s19;s10;d21;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₁₆N₂O₂
All Atoms:	38
Heavy Atoms:	22
Chiral Atoms:	0

ZAP Information [?]

Total:	8.14542
Area:	507.746
Solvation:	-4.54824
Coulombic:	-20.2644

Bond Count [?]

All:	24
Single:	15
Double:	9
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	292.332
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	3.69
LogP (Chemaxon):	3.6

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