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Chemical ID: 5995888

Cc1ccc(cc1)n2c(cc(n2)c3ccccc3)NC(=O)CCC(=O)NCc4ccccc4

Chemical ID:

5995888

Name [?]:

N'-benzyl-N-[5-phenyl-2-(p-tolyl)pyrazol-3-yl]-butanediamide

SMILES [?]:

Cc1ccc(cc1)n2c(cc(n2)c3ccccc3)NC(=O)CCC(=O)NCc4ccccc4

InChi [?]:

InChI=1/C27H26N4O2/c1-20-12-14-23(15-13-20)31-25(18-24(30-31)22-10-6-3-7-11-22)29-27(33)17-16-26(32)28-19-21-8-4-2-5-9-21/h2-15,18H,16-17,19H2,1H3,(H,28,32)(H,29,33)

InChi Info:

AuxInfo=1/1/N:1,31,16,30,32,15,17,29,33,14,18,3,7,4,6,23,22,10,27,2,28,13,5,11,9,24,20,26,19,12,8,25,21/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/rA:33nCCCCCCCNCCCNCCCCCCNCOCCCONCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s10;s8d11;s11;s13;d14;s15;d16;d13s17;s9;s19;d20;s20;s22;s23;d24;s24;s26;s27;s28;d29;s30;d31;d28s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₂₆N₄O₂
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	14.3806
Area:	724.744
Solvation:	-3.738
Coulombic:	-48.6688

Bond Count [?]

All:	36
Single:	23
Double:	13
Rotors:	10
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	438.521
H-Bond Donors:	2
H-Bond Acceptors:	4
XLogP:	5.07
LogP (Chemaxon):	4.77

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