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Chemical ID: 5985990

CCCCNC(=O)c1cc(nn1c2ccc(cc2)Cl)c3ccc(cc3OC)OC

Chemical ID:

5985990

Name [?]:

N-butyl-2-(4-chlorophenyl)-5-(2,4-dimethoxyphenyl)-pyrazole-3-carboxamide

SMILES [?]:

CCCCNC(=O)c1cc(nn1c2ccc(cc2)Cl)c3ccc(cc3OC)OC

InChi [?]:

InChI=1/C22H24ClN3O3/c1-4-5-12-24-22(27)20-14-19(18-11-10-17(28-2)13-21(18)29-3)25-26(20)16-8-6-15(23)7-9-16/h6-11,13-14H,4-5,12H2,1-3H3,(H,24,27)

InChi Info:

AuxInfo=1/1/N:1,29,27,2,3,15,17,14,18,22,21,4,24,9,16,13,23,20,10,8,25,6,19,5,11,12,7,28,26/E:(6,7)(8,9)/rA:29nCCCCNCOCCCNNCCCCCCClCCCCCCOCOC/rB:s1;s2;s3;s4;s5;d6;s6;d8;s9;d10;s8s11;s12;s13;d14;s15;d16;d13s17;s16;s10;s20;d21;s22;d23;d20s24;s25;s26;s23;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₄ClN₃O₃
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	10.7526
Area:	660.919
Solvation:	-5.77033
Coulombic:	-42.208

Bond Count [?]

All:	31
Single:	22
Double:	9
Rotors:	9
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	413.897
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	5.24
LogP (Chemaxon):	3.97

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