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Chemical ID: 5987809

Cn1c(cc(n1)c2ccc(cc2)OC)C(=O)N3CCN(CC3)c4cccc(c4)Cl

Chemical ID:

5987809

Name [?]:

[4-(3-chlorophenyl)piperazin-1-yl]-[5-(4-methoxyphenyl)-2-methyl-pyrazol-3-yl]-methanone

SMILES [?]:

Cn1c(cc(n1)c2ccc(cc2)OC)C(=O)N3CCN(CC3)c4cccc(c4)Cl

InChi [?]:

InChI=1/C22H23ClN4O2/c1-25-21(15-20(24-25)16-6-8-19(29-2)9-7-16)22(28)27-12-10-26(11-13-27)18-5-3-4-17(23)14-18/h3-9,14-15H,10-13H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,14,25,26,24,8,12,9,11,19,21,18,22,28,4,7,27,23,10,5,3,15,29,6,2,20,17,16,13/E:(6,7)(8,9)(10,11)(12,13)/rA:29nCNCCCNCCCCCCOCCONCCNCCCCCCCCCl/rB:s1;s2;d3;s4;s2d5;s5;s7;d8;s9;d10;d7s11;s10;s13;s3;d15;s15;s17;s18;s19;s20;s17s21;s20;s23;d24;s25;d26;d23s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₃ClN₄O₂
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	10.8841
Area:	628.559
Solvation:	-4.82985
Coulombic:	-36.7867

Bond Count [?]

All:	32
Single:	23
Double:	9
Rotors:	5
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	410.896
H-Bond Donors:	0
H-Bond Acceptors:	4
XLogP:	4.36
LogP (Chemaxon):	3.53

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value