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Chemical ID: 5984885

Cc1cccc(c1)n2c(cc(n2)c3ccccc3)C(=O)N4CCN(CC4)c5ccccc5Cl

Chemical ID:

5984885

Name [?]:

[4-(2-chlorophenyl)piperazin-1-yl]-[2-(m-tolyl)-5-phenyl-pyrazol-3-yl]-methanone

SMILES [?]:

Cc1cccc(c1)n2c(cc(n2)c3ccccc3)C(=O)N4CCN(CC4)c5ccccc5Cl

InChi [?]:

InChI=1/C27H25ClN4O/c1-20-8-7-11-22(18-20)32-26(19-24(29-32)21-9-3-2-4-10-21)27(33)31-16-14-30(15-17-31)25-13-6-5-12-23(25)28/h2-13,18-19H,14-17H2,1H3

InChi Info:

AuxInfo=1/0/N:1,16,15,17,30,29,4,3,14,18,5,31,28,23,25,22,26,7,10,2,13,6,32,11,27,9,19,33,12,24,21,8,20/E:(3,4)(9,10)(14,15)(16,17)/rA:33nCCCCCCCNCCCNCCCCCCCONCCNCCCCCCCCCl/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;d9;s10;s8d11;s11;s13;d14;s15;d16;d13s17;s9;d19;s19;s21;s22;s23;s24;s21s25;s24;s27;d28;s29;d30;d27s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₂₅ClN₄O
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	13.3174
Area:	680.823
Solvation:	-3.70317
Coulombic:	-32.5444

Bond Count [?]

All:	37
Single:	25
Double:	12
Rotors:	5
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	456.966
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	6.45
LogP (Chemaxon):	5.93

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

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Chemical Mix	Source	External ID	Descriptor	Value