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Chemical ID: 5984819

CCOC(=O)C1CCN(CC1)C(=O)c2cc(nn2c3ccc(cc3C)C)c4ccccc4

Chemical ID:

5984819

Name [?]:

ethyl 1-[2-(2,4-dimethylphenyl)-5-phenyl-pyrazol-3-yl]carbonylpiperidine-4-carboxylate

SMILES [?]:

CCOC(=O)C1CCN(CC1)C(=O)c2cc(nn2c3ccc(cc3C)C)c4ccccc4

InChi [?]:

InChI=1/C26H29N3O3/c1-4-32-26(31)21-12-14-28(15-13-21)25(30)24-17-22(20-8-6-5-7-9-20)27-29(24)23-11-10-18(2)16-19(23)3/h5-11,16-17,21H,4,12-15H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,26,25,2,30,29,31,28,32,21,20,7,11,8,10,23,15,22,24,27,6,16,19,14,12,4,17,9,18,13,5,3/E:(6,7)(8,9)(12,13)(14,15)/rA:32nCCOCOCCCNCCCOCCCNNCCCCCCCCCCCCCC/rB:s1;s2;s3;d4;s4;s6;s7;s8;s9;s6s10;s9;d12;s12;d14;s15;d16;s14s17;s18;s19;d20;s21;d22;d19s23;s24;s22;s16;s27;d28;s29;d30;d27s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₉N₃O₃
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	12.8933
Area:	677.346
Solvation:	-4.04037
Coulombic:	-42.4564

Bond Count [?]

All:	35
Single:	25
Double:	10
Rotors:	7
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	431.527
H-Bond Donors:	0
H-Bond Acceptors:	4
XLogP:	4.9
LogP (Chemaxon):	4.35

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