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Chemical ID: 5898616

Cc1ccc(c(c1)C)n2c(cc(n2)c3ccco3)C(=O)NC4CCN(CC4)Cc5ccccc5

Chemical ID:

5898616

Name [?]:

N-(1-benzyl-4-piperidyl)-2-(2,4-dimethylphenyl)-5-(2-furyl)pyrazole-3-carboxamide

SMILES [?]:

Cc1ccc(c(c1)C)n2c(cc(n2)c3ccco3)C(=O)NC4CCN(CC4)Cc5ccccc5

InChi [?]:

InChI=1/C28H30N4O2/c1-20-10-11-25(21(2)17-20)32-26(18-24(30-32)27-9-6-16-34-27)28(33)29-23-12-14-31(15-13-23)19-22-7-4-3-5-8-22/h3-11,16-18,23H,12-15,19H2,1-2H3,(H,29,33)

InChi Info:

AuxInfo=1/1/N:1,8,32,31,33,16,30,34,15,3,4,23,27,24,26,17,7,11,28,2,6,29,22,12,5,10,14,19,21,13,25,9,20,18/E:(4,5)(7,8)(12,13)(14,15)/rA:34nCCCCCCCCNCCCNCCCCOCONCCCNCCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s5;s9;d10;s11;s9d12;s12;d14;s15;d16;s14s17;s10;d19;s19;s21;s22;s23;s24;s25;s22s26;s25;s28;s29;d30;s31;d32;d29s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₈H₃₀N₄O₂
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	0

ZAP Information [?]

Total:	13.8983
Area:	697.031
Solvation:	-3.52743
Coulombic:	-42.6186

Bond Count [?]

All:	38
Single:	27
Double:	11
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	454.564
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	4.91
LogP (Chemaxon):	4.38

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