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Chemical ID: 5985034

CCOC(=O)C1CCN(CC1)C(=O)c2cc(nn2c3ccccc3Cl)c4ccc(c(c4)C)C

Chemical ID:

5985034

Name [?]:

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

SMILES [?]:

CCOC(=O)C1CCN(CC1)C(=O)c2cc(nn2c3ccccc3Cl)c4ccc(c(c4)C)C

InChi [?]:

InChI=1/C26H28ClN3O3/c1-4-33-26(32)19-11-13-29(14-12-19)25(31)24-16-22(20-10-9-17(2)18(3)15-20)28-30(24)23-8-6-5-7-21(23)27/h5-10,15-16,19H,4,11-14H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,33,32,2,22,21,23,20,28,27,7,11,8,10,31,15,29,30,6,26,24,16,19,14,12,4,25,17,9,18,13,5,3/E:(11,12)(13,14)/rA:33nCCOCOCCCNCCCOCCCNNCCCCCCClCCCCCCCC/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;s16;s26;d27;s28;d29;d26s30;s30;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₈ClN₃O₃
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	13.5189
Area:	701.268
Solvation:	-4.01279
Coulombic:	-42.7302

Bond Count [?]

All:	36
Single:	26
Double:	10
Rotors:	7
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	465.972
H-Bond Donors:	0
H-Bond Acceptors:	4
XLogP:	5.74
LogP (Chemaxon):	4.87

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