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Chemical ID: 5985991

COc1ccc(c(c1)OC)c2cc(n(n2)c3ccc(cc3)Cl)C(=O)NCc4ccccc4

Chemical ID:

5985991

Name [?]:

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

SMILES [?]:

COc1ccc(c(c1)OC)c2cc(n(n2)c3ccc(cc3)Cl)C(=O)NCc4ccccc4

InChi [?]:

InChI=1/C25H22ClN3O3/c1-31-20-12-13-21(24(14-20)32-2)22-15-23(25(30)27-16-17-6-4-3-5-7-17)29(28-22)19-10-8-18(26)9-11-19/h3-15H,16H2,1-2H3,(H,27,30)

InChi Info:

AuxInfo=1/1/N:1,10,30,29,31,28,32,18,20,17,21,4,5,8,12,26,27,19,16,3,6,11,13,7,23,22,25,15,14,24,2,9/E:(4,5)(6,7)(8,9)(10,11)/rA:32nCOCCCCCCOCCCCNNCCCCCCClCONCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;s6;s11;d12;s13;d11s14;s14;s16;d17;s18;d19;d16s20;s19;s13;d23;s23;s25;s26;s27;d28;s29;d30;d27s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₂ClN₃O₃
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	11.3531
Area:	693.65
Solvation:	-5.98819
Coulombic:	-43.3329

Bond Count [?]

All:	35
Single:	23
Double:	12
Rotors:	8
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	447.913
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	5.6
LogP (Chemaxon):	4.54

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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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