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Chemical ID: 5898400

CCOc1ccccc1N2CCN(CC2)C(=O)c3cc(nn3c4cc(ccc4C)C)c5ccco5

Chemical ID:

5898400

Name [?]:

[2-(2,5-dimethylphenyl)-5-(2-furyl)pyrazol-3-yl]-[4-(2-ethoxyphenyl)piperazin-1-yl]-methanone

SMILES [?]:

CCOc1ccccc1N2CCN(CC2)C(=O)c3cc(nn3c4cc(ccc4C)C)c5ccco5

InChi [?]:

InChI=1/C28H30N4O3/c1-4-34-27-9-6-5-8-23(27)30-13-15-31(16-14-30)28(33)25-19-22(26-10-7-17-35-26)29-32(25)24-18-20(2)11-12-21(24)3/h5-12,17-19H,4,13-16H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,30,29,2,7,6,33,8,5,32,26,27,11,15,12,14,34,24,19,25,28,20,9,23,18,31,4,16,21,10,13,22,17,3,35/E:(13,14)(15,16)/rA:35nCCOCCCCCCNCCNCCCOCCCNNCCCCCCCCCCCCO/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s11;s12;s13;s10s14;s13;d16;s16;d18;s19;d20;s18s21;s22;s23;d24;s25;d26;d23s27;s28;s25;s20;d31;s32;d33;s31s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₈H₃₀N₄O₃
All Atoms:	35
Heavy Atoms:	35
Chiral Atoms:	0

ZAP Information [?]

Total:	12.2732
Area:	719.557
Solvation:	-5.71574
Coulombic:	-44.8291

Bond Count [?]

All:	39
Single:	28
Double:	11
Rotors:	7
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	470.563
H-Bond Donors:	0
H-Bond Acceptors:	4
XLogP:	5.09
LogP (Chemaxon):	4.92

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

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

Chemical Mix	Source	External ID	Descriptor	Value