ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5991674

Cc1ccc(o1)c2cc(n(n2)c3ccc(cc3)F)C(=O)N4CC(OC(C4)C)C

Chemical ID:

5991674

Name [?]:

(2,6-dimethylmorpholin-4-yl)-[2-(4-fluorophenyl)-5-(5-methyl-2-furyl)-pyrazol-3-yl]-methanone

SMILES [?]:

Cc1ccc(o1)c2cc(n(n2)c3ccc(cc3)F)C(=O)N4CC(OC(C4)C)C

InChi [?]:

InChI=1/C21H22FN3O3/c1-13-4-9-20(28-13)18-10-19(21(26)24-11-14(2)27-15(3)12-24)25(23-18)17-7-5-16(22)6-8-17/h4-10,14-15H,11-12H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,27,28,3,14,16,13,17,4,8,26,22,2,25,23,15,12,7,9,5,19,18,11,21,10,20,24,6/E:(2,3)(5,6)(7,8)(11,12)(14,15)/rA:28cCCCCCOCCCNNCCCCCCFCONCCOCCCC/rB:s1;d2;s3;d4;s2s5;s5;s7;d8;s9;d7s10;s10;s12;d13;s14;d15;d12s16;s15;s9;d19;s19;s21;s22;s23;s24;s21s25;s25;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₂FN₃O₃
All Atoms:	28
Heavy Atoms:	28
Chiral Atoms:	2

ZAP Information [?]

Total:	9.84761
Area:	587.539
Solvation:	-4.84086
Coulombic:	-42.1731

Bond Count [?]

All:	31
Single:	23
Double:	8
Rotors:	4
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	383.416
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	3.2
LogP (Chemaxon):	2.58

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