ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5986167

COc1ccc(cc1)n2c(cc(n2)c3ccc(cc3OC)OC)C(=O)Nc4ccc(cc4)F

Chemical ID:

5986167

Name [?]:

5-(2,4-dimethoxyphenyl)-N-(4-fluorophenyl)-2-(4-methoxyphenyl)-pyrazole-3-carboxamide

SMILES [?]:

COc1ccc(cc1)n2c(cc(n2)c3ccc(cc3OC)OC)C(=O)Nc4ccc(cc4)F

InChi [?]:

InChI=1/C25H22FN3O4/c1-31-19-10-8-18(9-11-19)29-23(25(30)27-17-6-4-16(26)5-7-17)15-22(28-29)21-13-12-20(32-2)14-24(21)33-3/h4-15H,1-3H3,(H,27,30)

InChi Info:

AuxInfo=1/1/N:1,23,21,29,31,28,32,5,7,4,8,16,15,18,11,30,27,6,3,17,14,12,10,19,24,33,26,13,9,25,2,22,20/E:(4,5)(6,7)(8,9)(10,11)/rA:33nCOCCCCCCNCCCNCCCCCCOCOCCONCCCCCCF/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s11;s9d12;s12;s14;d15;s16;d17;d14s18;s19;s20;s17;s22;s10;d24;s24;s26;s27;d28;s29;d30;d27s31;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₂FN₃O₄
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	8.34009
Area:	664.736
Solvation:	-8.2783
Coulombic:	-50.7936

Bond Count [?]

All:	36
Single:	24
Double:	12
Rotors:	8
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	447.458
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	4.91
LogP (Chemaxon):	4.29

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