ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5987452

Cc1ccc(cc1)NC(=O)c2cc(nn2c3ccccc3)c4ccc(o4)C

Chemical ID:

5987452

Name [?]:

5-(5-methyl-2-furyl)-2-phenyl-N-(p-tolyl)pyrazole-3-carboxamide

SMILES [?]:

Cc1ccc(cc1)NC(=O)c2cc(nn2c3ccccc3)c4ccc(o4)C

InChi [?]:

InChI=1/C22H19N3O2/c1-15-8-11-17(12-9-15)23-22(26)20-14-19(21-13-10-16(2)27-21)24-25(20)18-6-4-3-5-7-18/h3-14H,1-2H3,(H,23,26)

InChi Info:

AuxInfo=1/1/N:1,27,19,18,20,17,21,3,7,24,4,6,23,12,2,25,5,16,13,11,22,9,8,14,15,10,26/E:(4,5)(6,7)(8,9)(11,12)/rA:27nCCCCCCCNCOCCCNNCCCCCCCCCCOC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s9;d11;s12;d13;s11s14;s15;s16;d17;s18;d19;d16s20;s13;d22;s23;d24;s22s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₁₉N₃O₂
All Atoms:	27
Heavy Atoms:	27
Chiral Atoms:	0

ZAP Information [?]

Total:	11.2808
Area:	582.433
Solvation:	-3.28006
Coulombic:	-36.0266

Bond Count [?]

All:	30
Single:	19
Double:	11
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	357.405
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	4.38
LogP (Chemaxon):	4.34

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